Nelarabine

HCID 3011155

기본 정보

CAS
121032-29-9
표준 SMILES
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey
IXOXBSCIXZEQEQ-UHTZMRCNSA-N
분자식
C11H15N5O5
평균 분자량
297.27 g/mol
단동위원소 질량
297.1073186

이름 및 식별자

우선 이름
Nelarabine
IUPAC
(2R,3S,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
영어명
Nelarabine
분자식
C11H15N5O5
분자량
297.27

이름 및 동의어

Nelarabine121032-29-9NelzarabineArranonAtriance506U78506UGW-506U78AttrianceNSC-686673GW506U782-Amino-6-methoxypurine arabinoside
이름 더 보기
MAYNELARABINCS-1953GW 506U78Nelarabine D4
compound 506U78Nelarabina2-Amino-9-beta-D-arabinofuranosyl-6-methoxy-9H-purineDTXSID6046842NSC-755985(2R,3S,4S,5R)-2-(2-amino-6-methoxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diolCHEBI:63612NSC-759876

데이터베이스 식별자

CAS
121032-29-9
PubChem CID
3011155
DTXSID
DTXSID6046842
ChEMBL
CHEMBL1201112
ChEBI
CHEBI:63612
UNII
60158CV180
EC Number
642-916-9
Nikkaji
J679.698B

물성

구조 계산 물성

XLogP
-0.7
극성 표면적
149 Ų
수소 결합 공여자 수
4
수소 결합 수용자 수
9
회전 가능 결합 수
3
무거운 원자 수
21

실험 및 물리화학적 성질

LogP-1
Solubility · 2건

Slightly soluble to soluble in water

1.39e+01 g/L

Melting Point · 2건

209-217 °C (with decomposition)

209 - 217 °C (decomposition)

Physical DescriptionSolid

물리화학적 성질

녹는점
209 · 209-217°
끓는 점
721 · 721.0±70.0 °C(Predicted)
밀도
1.98 · 1.98±0.1 g/cm3(Predicted)
저장 조건
2 · 2-8°C(protect from light)
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열), 물(약간 용해됨, 초음파 처리)
물리적 상태
고체

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (16.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H341 (66.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity];H351 (50%): Suspected of causing cancer [Warning Carcinogenicity];H360 (16.7%): May damage fertility or the unborn child [Danger Reproductive toxicity];H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity];H361fd (33.3%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity];H372 (66.7%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure];H413 (33.3%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P203, P260, P261, P264, P264+P265, P270, P271, P273, 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 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesMuta. 2 (66.7%);Carc. 2 (50%);Repr. 1B (16.7%);Repr. 2 (50%);Repr. 2 (33.3%);STOT RE 1 (66.7%);Aquatic Chronic 4 (33.3%)

독성 정보

Hepatotoxicity · 1건

In clinical trials, serum enzymes elevations occurred in a small proportion of patients treated with nelarabine when given as sole therapy for refractory or relapsed acute leukemia. These elevations are generally mild-to-moderate, transient and asymptomatic. Elevations of aminotransferase levels above 5 times the upper limit of normal are reported in 4% of patients with leukemia receiving nelarabine. The elevations rarely require dose adjustment or delay in therapy. Cases of clinically apparent liver injury due to nelarabine have been reported to occur, but few details are available. A single case report of clinically apparent liver injury attributed to nelarabine has been published with rapid onset of jaundice during a second course of nelarabine, a hepatocellular pattern of enzyme elevations, no immunoallergic or autoimmune features and a rapid improvement upon stopping.;Likelihood score: E* (unproven but suspected cause of clinically apparent liver injury).

Drug Induced Liver Injury · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Nelarabine

vLess-DILI-concern

4

Adverse reactions

DOI:10.1016/j.drudis.2016.02.015

안전 데이터

wgk
WGK 3
스토리지 클래스
11 - Combustible Solids

화학 및 산업

약리 정보

ATC Code · 3건

L01BB07

L - Antineoplastic and immunomodulating agents;L01 - Antineoplastic agents;L01B - Antimetabolites;L01BB - Purine analogues;L01BB07 - Nelarabine

QL - Antineoplastic and immunomodulating agents;QL01 - Antineoplastic agents;QL01B - Antimetabolites;QL01BB - Purine analogues;QL01BB07 - Nelarabine

Protein BindingNelarabine and ara-G are not substantially bound to human plasma proteins (< 25%) in vitro, and binding is independent of nelarabine or ara-G concentrations up to 600 µM.
Pharmacodynamics · 1건

Nelarabine is a prodrug of the cytotoxic deoxyguanosine analogue 9-&szlig;-D-arabinofuranosylguanine (ara-G). Nelarabine is demethylated by adenosine deaminase (ADA) to ara-G. Ara-G is then transported into cells, where it undergoes three phosphorylation steps, resulting in the formation of ara-G triphosphate (ara-GTP). In the first phosphorylation step, ara-G is converted to ara-G monophosphate (ara-GMP). Ara-GMP is then monophosphorylated by deoxyguanosine kinase and deoxycytidine kinase to ara-G diphosphate, and then subsequently to the active ara-G triphosphate (ara-GTP). Ara-GTP is the one that exerts the pharmacological effect. Pre-clinical studies have demonstrated that targeted T-cells possess marked sensitivity to the agent. Since T lymphoblasts have a higher expression of deoxycytidine kinase, ara-G preferentially accumulates in T cells over B cells, thus showing higher toxicity to T lymphoblasts.[A2331,AA2334,A2335]

Mechanism of Action · 1건

Once nelarabine is metabolized into ara-GTP, the metabolite accumulates in leukemic blasts and incorporates into DNA to exert its S phase-specific cytotoxic effects, leading to the induction of fragmentation and apoptosis. As a nucleoside analog, Ara-GTP competes with endogenous deoxyGTP (dGTP) for incorporation into DNA. Due to its intact 3'-OH group, ara-GTP can be incorporated into the growing DNA strand without absolute chain termination. Despite that, the inclusion of ara-GTP into DNA strand can impair proper DNA repair processes, although the exact mechanism is not well understood, leading to inhibition of DNA elongation, apoptosis, and cellular destruction. Additional cytotoxic activities may exist, but these are not fully understood.

Biological Half-Life · 1건

Nelarabine and ara-G are rapidly eliminated from plasma with a mean half-life of 18 minutes and 3.2 hours, respectively, in adult patients. For pediatric patients, the half-life of nelarabine and ara-G are 13 minutes and 2 hours, respectively. Because the intracellular levels of ara-GTP were so prolonged, its elimination half-life could not be accurately estimated.

Metabolism/Metabolites · 1건

The principal route of metabolism for nelarabine is O-demethylation by adenosine deaminase to form ara-G, which undergoes hydrolysis to form guanine. In addition, some nelarabine is hydrolyzed to form methylguanine, which is O-demethylated to form guanine. Guanine is N-deaminated to form xanthine, which is further oxidized to yield uric acid. Ring opening of uric acid followed by further oxidation results in the formation of allantoin. Ring opening of uric acid followed by further oxidation results in the formation of allantoin.

응용 분야 · 2건

개요Nelarabine is a new member of the purine nucleoside antimetabolite class of drugs. It was launched as an intravenous infusion for treating relapsed or refractory T-cell acute lymphoblastic leukemia (T-ALL) and T-cell lymphoblastic lymphoma (T-LBL) after at least two prior chemotherapy regimens. Nelarabine is a pro-drug of 9-b-D-arabinofuranosylguanine (ara-G), a deoxyguanosine derivative with a high level of T-cell selective cytotoxicity. Although Ara-G has been known since the 1960s, it has not been used in clinical studies due to its poor solubility. Nelarabine is the O-methyl derivative of ara-G with approximately 10 times greater aqueous solubility. It is demethylated in vivo by adenosine deaminase to produce ara-G, which is subsequently converted to the active 5’-triphosphate, ara-GTP. Accumulation of ara-GTP in leukemic blasts allows for incorporation into DNA, leading to inhibition of DNA synthesis and cell death.

용도A chemotherapy drug used in the treatment of relapsed/refractory T-cell acute lymphoblastic leukemia (T-ALL) and T-cell lymphoblastic lymphoma (T-LBL).

공급사100 곳

北京华美互利生物化工010-56205725 · [email protected]
上海策嵘生物科技有限公司[email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
추가 설명 · 1건

정의ChEBI: Nelarabine is a purine nucleoside in which O-methylguanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. Inhibits DNA synthesis and causes cell death; a prodrug of 9-beta-D-arabinofuranosylguanine (ara-G). It has a role as an antineoplastic agent, a DNA synthesis inhibitor and a prodrug. It is a purine nucleoside, a beta-D-arabinoside and a monosaccharide derivative. It is functionally related to a guanine and a 9-beta-D-arabinofuranosylguanine.

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