Tolrestat

HCID 53359

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 82964-04-3
표준 SMILES: COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F
InChIKey: LUBHDINQXIHVLS-UHFFFAOYSA-N
분자식: C16H14F3NO3S
평균 분자량: 357.3 g/mol
단동위원소 질량: 357.06464897

개요

Tolrestat is a member of naphthalenes. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor.

이름 및 식별자

우선 이름: Tolrestat
IUPAC: 2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acid
영어명: TOLRESTAT
분자식: C16H14F3NO3S
분자량: 357.35

이름 및 동의어

TOLRESTAT82964-04-3AlredaseAY-27773TolrestatumAY-27,7730T93LG5NMK2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acidN-(6-Methoxythio-5-(trifluoromethyl)-1-naphthoyl)sarcosineCHEBI:48549DTXSID80904890N-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonothioyl}-N-methylglycine

이름 더 보기

CS-148LorestatAldredaseTolrestatinTolrestat, AY 27773TOLRESTAT USP/EP/BPTOLRESTAT(FORR&DONLY)

Glycine, N-((6-methoxy-5-(trifluoromethyl)-1-naphthalenyl)thioxomethyl)-N-methyl-N-((5-(trifluoromethyl)-6-methoxy-1-naphthalenyl)thioxomethyl)-N-methylglycineN-[6-Methoxythio-5-(trifluoromethyl)-1-naphthoyl]sarcosineAlderase2-((6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl)-methylamino)acetic acidGlycine, N-[[6-methoxy-5-(trifluoromethyl)-1-naphthalenyl]thioxomethyl]-N-methyl-N-((6-methoxy-5-(trifluoromethyl)naphthalen-1-yl)carbonothioyl)-N-methylglycineN-[[5-(Trifluoromethyl)-6-methoxy-1-naphthalenyl]thioxomethyl]-N-methylglycine

데이터베이스 식별자

CAS: 82964-04-3
PubChem CID: 53359
DTXSID: DTXSID80904890
ChEMBL: CHEMBL436
ChEBI: CHEBI:48549
UNII: 0T93LG5NMK
Nikkaji: J23.281E

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 81.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 4
무거운 원자 수: 24
형식 전하: 0
복잡도: 486

실험 및 물리화학적 성질

Drugs · 2건

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals -> Alimentary tract and metabolism -> Drugs used in diabetes

물리화학적 성질

녹는점: 164 · 164-165°
끓는 점: 498.1 · 498.1±55.0 °C(Predicted)
밀도: 1.399 · 1.399±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 가루
산도 계수 (pKa): 3.49 · 3.49±0.10(Predicted)
색상: 흰색에서 베이지색
InChI: 1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
InChIKey: LUBHDINQXIHVLS-UHFFFAOYSA-N
SMILES: FC(F)(F)c1c2c(c(ccc2)C(=S)N(CC(=O)O)C)ccc1OC

안전 및 규제

독성 정보

Drug Induced Liver Injury · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Tolrestat

vMost-DILI-concern

Withdrawn

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 · 2건

A - Alimentary tract and metabolism

QA - Alimentary tract and metabolism

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

응용 분야

개요Tolrestat is a long-acting aldose reductase inhibitor reportedly useful in the prophylaxis of diabetic neuropathy, retinopathy and cataracts.

용도Tolrestat is an aldose reductase inhibitor.

상·하류 제품 정보

상류 원료

공급사61 곳

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

咸宁深蓝生物医药研发有限公司18171815831 · [email protected]

湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]

Aladdin Scientific[email protected]

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