Bms-986115
기본 정보
- CAS
1584647-27-7- 표준 SMILES
Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2c1cccc(F)c1- InChIKey
SRJNRAQUSAVENA-GSHUGGBRSA-N- 분자식
- C26H25F7N4O3
- 평균 분자량
- 574.5 g/mol
- 단동위원소 질량
- 574.18148781
개요
BMS-986115 has been used in trials studying the treatment of Various Advanced Cancer.
이름 및 식별자
- 우선 이름
- Bms-986115
- IUPAC
- (2S,3R)-N'-[(3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
- 영어명
- (2R,3S)-N1-((S)-5-(3-Fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)succinamide
- 분자식
- C26H25F7N4O3
- 분자량
- 574.49
이름 및 동의어
1584647-27-7BMS-986115VaregacestatLSK1L593UUBMS 986115Butanediamide, N1-((3S)-5-(3-fluorophenyl)-2,3-dihydro-9-methyl-2-oxo-1H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)-, (2R,3S)-Butanediamide, N1-[(3S)-5-(3-fluorophenyl)-2,3-dihydro-9-methyl-2-oxo-1H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)-, (2R,3S)-RefChem:120765(2R,3S)-N-((3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamideNotch inhibitor 1UNII-LSK1L593UU(2S,3R)-N'-[(3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
이름 더 보기
Notch inhibitorVaregacestat (AL-102, formerly BMS-986115)(2R,3S)-N1-((S)-5-(3-Fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)succinamide
BMS986115(2R,3S)-N1-[(3S)-5-(3-Fluorophenyl)-2,3-dihydro-9-methyl-2-oxo-1H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide(2R,3S)-N-((3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)succinamidevaregacestat [INN]Varegacestat (USAN/INN)VAREGACESTAT [USAN]orb1706903CHEMBL3911164
데이터베이스 식별자
- CAS
1584647-27-7- PubChem CID
- 73388393
- ChEMBL
CHEMBL3911164- UNII
- LSK1L593UU
물성
구조 계산 물성
- XLogP
- 4.8
- 극성 표면적
- 114 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 956
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 끓는 점
- 714.9 · 714.9±60.0 °C(Predicted)
- 밀도
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.67 · 11.67±0.70(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Agents that suppress GAMMA-SECRETASE by inhibiting or modulating its activities. Targeted enzymatic activities include its involvement in accumulation of toxic AMYLOID BETA-PEPTIDES (e.g., Aβ42) in ALZHEIMER DISEASE and activation of NOTCH RECEPTOR mediated SIGNAL PATHWAYS in certain cancer types.
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