기본 정보
- CAS
262352-17-0- 표준 SMILES
CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC- InChIKey
CMSGWTNRGKRWGS-NQIIRXRSSA-N- 분자식
- C26H25F9N2O4
- 평균 분자량
- 600.5 g/mol
- 단동위원소 질량
- 600.16706126
개요
Torcetrapib is a carbamate ester, a member of quinolines and a member of (trifluoromethyl)benzenes. It has a role as an anticholesteremic drug and a CETP inhibitor.
이름 및 식별자
- 우선 이름
- Torcetrapib
- IUPAC
- ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
- 현지명
- 토르세트라피브
- 영어명
- Torcetrapib
- 분자식
- C26H25F9N2O4
- 분자량
- 600.47
이름 및 동의어
Torcetrapib262352-17-0CP-529414CP-529,414(2R,4S)-4-((3,5-Bis-trifluoromethylbenzyl)methoxycarbonylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester4N4457MV2UEthyl (2R,4S)-4-((3,5-bis(trifluoromethyl)benzyl)(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylateCHEBI:49203DTXSID20180873ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylatetorcetrapibumethyl (2r,4s)-4-[[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2h)-carboxylate
이름 더 보기
토르세트라피브cp529CS-156TorcetropibTORCETRAPIB-D3Torcetrapib USP/EP/BPTorcetrapib (CP-529414)Torcetrapib, 10 mM in DMSO(2R,4S)-ethyl 2-ethyl-4-(methoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate
물성
구조 계산 물성
- XLogP
- 7
- 극성 표면적
- 59.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 889
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 54 · 54-58°C
- 끓는 점
- 504.8 · 504.8±50.0 °C(Predicted)
- 밀도
- 1.42 · 1.42
- 저장 조건
- Store at RT
- 용해도
- 5 mg/mL · 에 용해됨 DMSO: >5mg/mL
- 산도 계수 (pKa)
- -1.87 · -1.87±0.40(Predicted)
- 물리적 상태
- 가루
- 색상
- 하얀색
- InChIKey
- CMSGWTNRGKRWGS-NQIIRXRSSA-N
- SMILES
- N1(C(OCC)=O)C2=C(C=C(C(F)(F)F)C=C2)[C@@H](N(CC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C(OC)=O)C[C@H]1CC
화학적 성질
Off-White Low Melting Solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 22
- hazard_code
- Xn
화학 및 산업
약리 정보
Mechanism of Action
Torcetrapib is an inhibitor of cholesteryl ester-transfer protein (CETP) that increases high-density lipoprotein (HDL) cholesterol levels. The drug increases HDL-cholesterol and apolipoprotein A-I levels and decreases LDL-cholesterol and apolipoprotein B levels. The effect is showed in monotherapy and when administered in combination with statins.
MeSH Pharmacological ClassificationSubstances used to lower plasma CHOLESTEROL levels.
응용 분야
용도Cholesteryl ester transfer protein (CETP) inhibitor. Antilipemic; antiatherosclerotic.
관련 반응
3건
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