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5-Aza-2'-deoxycytidine

HCID 451668
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
2353-33-5
표준 SMILES
Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIKey
XAUDJQYHKZQPEU-KVQBGUIXSA-N
분자식
C8H12N4O4
평균 분자량
228.21 g/mol
단동위원소 질량
228.08585486

개요

5-aza-2'-deoxycytidine is a fine white crystalline powder. Used as a drug.

이름 및 식별자

우선 이름
5-Aza-2'-deoxycytidine
IUPAC
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
영어명
5-Aza-2'-deoxycytidine
분자식
C8H12N4O4
분자량
228.21

이름 및 동의어

Decitabine5-Aza-2'-deoxycytidine2353-33-55-Azadeoxycytidine2'-Deoxy-5-azacytidine5-Aza-deoxycytidine2-Desoxy-5-azacytidineDecitabina5-AZAdCNSC 127716NSC-127716DTXSID7030432
이름 더 보기
Dacogen5-AZA-CDR5-AZA-DCCS-1979DecitabinMCE DecitabineAza deoxycytidine
4-Amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-s-triazin-2(1H)-one4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one776B62CQ27DTXCID5010432CHEBI:50131INQOVI COMPONENT DECITABINE4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydro-1,3,5-triazin-2-one1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-

데이터베이스 식별자

CAS
2353-33-5
PubChem CID
451668
DTXSID
DTXSID7030432
ChEMBL
CHEMBL1201129
ChEBI
CHEBI:50131
UNII
776B62CQ27

물성

구조 계산 물성

XLogP
-1.2
극성 표면적
121 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
4
회전 가능 결합 수
2
무거운 원자 수
16
형식 전하
0
복잡도
356

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
Solubility5.50e+00 g/L
Human Drugs · 4건

Breast Feeding; Lactation; Milk, Human; Antimetabolites; Antineoplastic Agents; Enzyme Inhibitors

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine

FDA approved drugs -> Active ingredient

Melting Point193-196
Physical Description · 2건

5-aza-2'-deoxycytidine is a fine white crystalline powder. Used as a drug.

Solid

물리화학적 성질

녹는점
200 °C · ~200 °C (dec.)
끓는 점
370.01 °C · 370.01°C (rough estimate)
밀도
1.3771 · 1.3771 (rough estimate)
굴절률
1.659 · 1.6590 (estimate)
저장 조건
-20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
용해도
에 용해됨 아세트산/물(1:1): 50mg/mL
물리적 상태
가루

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H302 (91.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Reactive GroupAlcohols and Polyols
Reactivity Profile · 1건

5-AZA-2'-DEOXYCYTIDINE is an organic compound with both amine and alcohol substituents. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.

Air and Water Reactions · 1건

Probably light and air sensitive. Water soluble. Decomposes in aqueous solution at a rate that depends on pH: at pH 7 the drug is more stable than at pH 9, but is less stable than at pH 6. At pH 7 and 99 °F, approximately 7% conversion occurs in 1 hour (NTP, 1992).

Hazard Classes and CategoriesAcute Tox. 4 (91.5%)

안전 및 보호

화학 및 산업

약리 정보

ATC Code · 3건

L01BC08

L - Antineoplastic and immunomodulating agents

QL - Antineoplastic and immunomodulating agents

Protein BindingDecitabine exhibits negligible (< 1%) plasma protein binding.
Pharmacodynamics · 1건

Decitabine is a prodrug analogue of the natural nucleotide 2’-deoxycytidine, which, upon being phosphorylated intracellularly, is incorporated into DNA and exerts numerous effects on gene expression. The use of decitabine is associated with neutropenia and thrombocytopenia. In addition, decitabine can cause fetal harm in pregnant women; effective contraception and avoidance of pregnancy are recommended during treatment with decitabine.

Mechanism of Action · 1건

Myelodysplastic syndromes (MDS) are a group of hematopoietic neoplasms that manifest in peripheral cytopenias and may eventually progress to secondary acute myeloid leukemia (sAML). Included in the over 45 genes commonly mutated in MDS patients are those involved in DNA methylation and histone modification, and it is well-established that alteration of the epigenetic landscape is a feature of myeloid leukemias. Decitabine is considered a prodrug, as it requires transport into cells and subsequent phosphorylation by distinct kinases to generate the active molecule 5-aza-2'-deoxycytidine-triphosphate, which is incorporated by DNA polymerase during DNA replication. Once incorporated into DNA, decitabine is recognized as a substrate by DNA methyltransferase enzymes (DNMTs), specifically DNMT1, but due to the presence of an N5 rather than C5 atom, traps the DNMT through the irreversible formation of a covalent bond. At low concentrations, this mode of action depletes DNMTs and results in global DNA hypomethylation while at high concentrations, it additionally results in double-strand breaks and cell death. The general hypothesis regarding decitabine's therapeutic efficacy is that the global hypomethylation it induces results in the expression of previously silent tumour suppressor genes. However, there are other putative mechanisms also related to this change in DNA methylation, including indirect alteration of transcription through effects on transcription factors, indirectly altering histone modifications and chromatin structure, and activating pathways involved in DNA damage response. The overall effect of decitabine is a decrease in neoplastic cell proliferation and an increase in the expression of tumour suppressor genes.

관련 반응

5건
반응 기록 만들기
HRID 500343 반응식
HRID 500343반응물로uspto-grants-2010_08
HRID 1510806 반응식
HRID 1510806생성물로uspto-grants-2012_07
HRID 1777284 반응식
HRID 1777284생성물로uspto-grants-2016_02
HRID 1988570 반응식
HRID 1988570반응물로uspto-grants-2010_01
HRID 2043793 반응식
HRID 2043793생성물로uspto-grants-2013_11

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
EC Number
219-089-4
Nikkaji
J91.053H
산도 계수 (pKa)
14.02 · 14.02±0.60(Predicted)
색상
흰색에서 황백색까지
Merck
14 · 14,2853
BRN
617982 · 617982
안정성
안정적인. 가볍거나 공기에 민감할 수 있습니다. 강한 산화제와 호환되지 않습니다.
InChI
1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1
InChIKey
XAUDJQYHKZQPEU-KVQBGUIXSA-N
SMILES
NC1=NC(=O)N(C=N1)[C@H]2C[C@H](O)[C@@H](CO)O2
EPA
5 · 5-Aza-2'-deoxycytidine (2353-33-5)

화학적 성질

white crystalline powder

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)

독성 정보

Hepatotoxicity · 1건

In early clinical trials using high doses of decitabine, serum enzyme elevations occurred in up to 16% of patients with underlying liver disease or liver metastases, but rarely in persons without hepatic illness. In subsequent studies, serum ALT elevations were reported in 5% to 15% of treated patients, but all were self-limited and no clinically apparent liver injury was reported. Recent studies have reported elevations in serum bilirubin levels in 7% to 12% of treated patients, but the elevations resolved rapidly and were not associated with other clinical or laboratory evidence of liver injury. Monitoring of serum enzyme levels during treatment is recommended only in patients with concurrent liver disease.

Drug Induced Liver Injury · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Decitabine

Ambiguous-DILI-concern

4

Adverse reactions

DOI:10.1016/j.drudis.2016.02.015

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

안전 데이터

wgk
3
rtecs
XZ3012000
독성
LD50 in mice (mg/kg): 190 i.p. (Momparler, 1985)
HS 번호
29349990
risk_code
22-36/37/38-68-61
hazard_code
Xn,Xi,T
safety_code
26-36-36/37
F 고인화성물질
10-34
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2Muta. 2Repr. 1BSkin Irrit. 2STOT SE 3
스토리지 클래스
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Biological Half-Life · 1건

Decitabine has a half-life of 0.62 hours (49% CV) when administered intravenously at 15 mg/m<sup>2</sup> for three hours every eight hours over three days, and a half-life of 0.54 hours (43% CV) at 20 mg/m<sup>2</sup> for one hour once daily over five days.

Metabolism/Metabolites · 1건

Decitabine is phosphorylated inside cells by the sequential action of deoxycytidine kinase, nucleotide monophosphate kinase, and nucleotide diphosphate kinase, prior to being incorporated into newly synthesized DNA by DNA polymerase. Decitabine not incorporated into cellular DNA undergoes deamination by cytidine deaminase followed by additional degradation prior to excretion.

FDA Pharmacological Classification · 6건

776B62CQ27

DECITABINE

Mechanisms of Action [MoA] - Nucleic Acid Synthesis Inhibitors

Established Pharmacologic Class [EPC] - Nucleoside Metabolic Inhibitor

Decitabine is a Nucleoside Metabolic Inhibitor. The mechanism of action of decitabine is as a Nucleic Acid Synthesis Inhibitor.

DECITABINE

MeSH Pharmacological Classification · 2건

Antimetabolites that are useful in cancer chemotherapy.

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Absorption, Distribution and Excretion · 4건

Decitabine administered intravenously at 15 mg/m2 for three hours every eight hours over three days resulted in a Cmax of 73.8 ng/mL (66% coefficient of variation, CV), an AUC0-∞ of 163 ng\*h/mL (62% CV), and a cumulative AUC of 1332 ng\*h/mL (95% CI of 1010-1730). Similarly, decitabine at 20 mg/m2 for one hour once daily over five days resulted in a Cmax of 147 ng/mL (49% CV), an AUC0-∞ of 115 ng\*h/mL (43% CV), and a cumulative AUC of 570 ng\*h/mL (95% CI of 470-700).

Less than 1% of administered decitabine is excreted in the urine.

Decitabine as an apparent volume of distribution of 4.59 ± 1.42 L/kg.

Decitabine has a clearance of 125 L/hr/m<sup>2</sup> (53% CV) when administered intravenously at 15 mg/m<sup>2</sup> for three hours every eight hours over three days, and a clearance of 210 L/hr/m<sup>2</sup> (47% CV) at 20 mg/m<sup>2</sup> for one hour once daily over five days.

Cellular LocationsCytoplasm
응용 분야 · 3건

개요Decitabine, 5-aza-2’-deoxycytidine, has been launched for the treatment of myelodysplastic syndromes (MDS). MDS are a set of hematologic disorders affecting the bone marrow that result in ineffective formation and development of blood cells. Furthermore, patients with MDS have a high risk of progressing to acute myeloid leukemia (AML). Traditional treatments include blood transfusions, hematopoietic growth factors, and prophylactic antibiotics, but these measures merely improve the quality of life with questionable effects on disease modification. While stem-cell transplantation is an aggressive, potentially curative approach, the advanced age or the other complicating health issues of most patients preclude them from considering this option. Recent advances in the underlying etiology of MDS, however, have led to the development of a new class of compounds known as ‘‘demethylating agents’’. Decitabine follows the successful introduction of the first DNA methyltransferase inhibitor azacitidine.

용도Used as cancer treatment, in particular to inhibit the growth of pancreatic endocrine tumor cell lines.

일반 설명Fine white crystalline powder. Used as a drug.

상·하류 제품 정보

상류 원료

N-(트리메틸실릴)-4-[(트리메틸실릴)옥시]-2-아민-1,3,5-트리아진3',5'-디-op-클로로벤조일-2-데옥시-5-아자시토신D-erythro-Pentofuranosyl chloride, 2-deoxy-1,1'-Bi-2-naphthol트리에틸아민N,N-다이메틸폼아마이드질산코발트

공급사100 곳

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