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Clotiazepam

HCID 2811
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
33671-46-4
표준 SMILES
CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl
InChIKey
CHBRHODLKOZEPZ-UHFFFAOYSA-N
분자식
C16H15ClN2OS
평균 분자량
318.8 g/mol
단동위원소 질량
318.059362

개요

Clotiazepam is an organic molecular entity.

이름 및 식별자

우선 이름
Clotiazepam
IUPAC
5-(2-chlorophenyl)-7-ethyl-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one
영어명
CLOTIAZEPAM
분자식
C16H15ClN2OS
분자량
318.82

이름 및 동의어

clotiazepamRizeRizenTienor33671-46-4ClotiazepamumClozanY-60475-(o-Chlorophenyl)-7-ethyl-1,3-dihydro-1-methyl-2H-thieno(2,3-e)-1,4-diazepin-2-oneDTXSID0022852ZCN055599V5-(2-Chlorophenyl)-7-ethyl-1-methyl-1,3-dihydro-2H-thieno(2,3-e)(1,4)diazepin-2-one
이름 더 보기
RiseY 6047TrecalmoVeratranRize-13C,d3
2H-Thieno(2,3-e)-1,4-diazepin-2-one, 5-(2-chlorophenyl)-7-ethyl-1,3-dihydro-1-methyl-2H-Thieno[2,3-e]-1,4-diazepin-2-one, 5-(2-chlorophenyl)-7-ethyl-1,3-dihydro-1-methyl-5-(2-chlorophenyl)-7-ethyl-1-methyl-1,3-dihydro-2H-thieno[2,3-e][1,4]diazepin-2-one5-(2-chlorophenyl)-7-ethyl-1-methyl-1H,2H,3H-thieno[2,3-e][1,4]diazepin-2-one5-(2-chlorophenyl)-7-ethyl-1-methyl-1H,2H,3H-thieno(2,3-e)(1,4)diazepin-2-oneRefChem:577767DTXCID102852N05BA21

데이터베이스 식별자

CAS
33671-46-4
PubChem CID
2811
DTXSID
DTXSID0022852
ChEMBL
CHEMBL1697737
ChEBI
CHEBI:31425
UNII
ZCN055599V

물성

구조 계산 물성

XLogP
3.5
극성 표면적
60.9 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
2
무거운 원자 수
21
형식 전하
0
복잡도
442

실험 및 물리화학적 성질

Drugs · 4건

DEA NFLIS-Drug Category -> Benzodiazepines

DEA Schedule IV Controlled Substance -> Depressants

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds

LogP · 2건

3.18

3.35

Solubility5.37e-03 g/L
Human Drugs · 2건

Breast Feeding; Lactation; Milk, Human; Hypnotics and Sedatives; Anti-Anxiety Agents; Benzodiazepines

Pharmaceuticals

Melting Point · 2건

105-106

118 - 120 °C

Physical DescriptionSolid

물리화학적 성질

녹는점
105 · 105-106°
끓는 점
523.7 · 523.7±50.0 °C(Predicted)
밀도
1.1625 · 1.1625 (rough estimate)
굴절률
1.61 · 1.6100 (estimate)
용해도
15 mg/ml; · DMF: 15 mg/ml; DMSO: 15 mg/ml; DMSO:PBS (pH 7.2) (1:3): 0.25 mg/ml

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P263, P264, P270, P271, P280, P301+P317, P304+P340, P318, P319, P330, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationDEA schedule IV controlled substance
Hazard Classes and CategoriesAcute Tox. 4 (100%)

독성 정보

Treatment · 1건

General supportive measures should be employed, along with intravenous fluids, and an adequate airway maintained. Hypotension may be combated by the use of norepinephrine or metaraminol. Dialysis is of limited value. Flumazenil (Anexate) is a competitive benzodiazepine receptor antagonist that can be used as an antidote for benzodiazepine overdose. In particular, flumazenil is very effective at reversing the CNS depression associated with benzodiazepines but is less effective at reversing respiratory depression. Its use, however, is controversial as it has numerous contraindications. It is contraindicated in patients who are on long-term benzodiazepines, those who have ingested a substance that lowers the seizure threshold, or in patients who have tachycardia or a history of seizures. As a general rule, medical observation and supportive care are the mainstay of treatment of benzodiazepine overdose. Although benzodiazepines are absorbed by activated charcoal, gastric decontamination with activated charcoal is not beneficial in pure benzodiazepine overdose as the risk of adverse effects often outweigh any potential benefit from the procedure. It is recommended only if benzodiazepines have been taken in combination with other drugs that may benefit from decontamination. Gastric lavage (stomach pumping) or whole bowel irrigation are also not recommended.

화학 및 산업

약리 정보

ATC Code · 3건

N05BA21

N - Nervous system

QN - Nervous system

Protein Binding99% bound to plasma proteins.
PharmacodynamicsClotiazepam is a thienodiazepine possessing anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. It increases the stage 2 non-rapid eye movement sleep.
Mechanism of Action · 1건

Clotiazepam acts at the benzodiazepine receptors (BZD). This agonizes the action of GABA, increasing the frequency of opening of the channel chlorinates and penetration of the ions chlorinates through the ionophore. Increase in membrane polarization decreases the probability of discharge of neurons.

Biological Half-Life4 hours
Metabolism/Metabolites · 3건

Hepatic.

Clotiazepam has known human metabolites that include desmethyl-clotiazepam and Hydroxy-clotiazepam.

Hepatic. Half Life: 4 hours

Cellular LocationsMembrane

용도 및 제조

UsesFor the treatment of anxiety disorders. Used as an anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant.
Use ClassificationPharmaceuticals
응용 분야 · 1건

용도A thienodiazepine derivative that possesses anxiolytic, skeletal muscle relaxant anticonvulsant, sedative properties as well as contributing to siginificant increase stage 2 NREM sleep. It binds to be nzodiazepine site of the GABAA receptor where it acts as a full agonist resulting in enhanced GABA inhibitory effect at the GABAA receptor. Controlled Substance.

관련 반응

2건
반응 기록 만들기
HRID 234050 반응식
HRID 234050반응물로uspto-grants-1997_01
HRID 1209641 반응식
HRID 1209641반응물로Training data from https://doi.org/10.1039/C8SC04228D (5/10)

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
EC Number
251-627-3
Nikkaji
J9.292D
물리적 상태
결정성 고체
산도 계수 (pKa)
2.36 · 2.36±0.20(Predicted)

화학적 성질

Off-White Solid

Health Effects · 1건

They cause slurred speech, disorientation and "drunken" behavior. They are physically and psychologically addictive. May cause a potentially dangerous rash that may develop into Stevens Johnson syndrome, an extremely rare but potentially fatal skin disease.

Exposure RoutesOral
Toxicity Summary · 1건

Clotiazepam acts at the benzodiazepine receptors (BZD). This agonizes the action of GABA, increasing the frequency of opening of the channel chlorinates and penetration of the ions chlorinates through the ionophore. Increase in membrane polarization decreases the probability of discharge of neurons.

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Drug Induced Liver Injury · 4건

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

CLOTIAZEPAM

DILI Positive

DOI:10.1016/j.drudis.2019.09.022

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

안전 데이터

독성
LD50 in mice (mg/kg): 440 i.p., 636 orally (Nakanishi)

상·하류 제품 정보

상류 원료

아세트산(빙초산)5-(2-Chlorophenyl)-7-ethyl-1,3-dihydro-2H-thieno[2,3-e]-1,4-diazepin-2-one2-(아미노아세틸아미노)-3-(o-클로로벤조일)-5-에틸티오펜요오드 메탄