기본 정보
- CAS
103420-77-5- 표준 SMILES
CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21- InChIKey
NFHRQQKPEBFUJK-HSZRJFAPSA-N- 분자식
- C25H20N4O2
- 평균 분자량
- 408.5 g/mol
- 단동위원소 질량
- 408.15862589
개요
Devazepide is an indolecarboxamide obtained by formal condensation of the carboxy group of indole-2-carboxylic acid with the exocyclic amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one. A cholecystokinin antagonist used for treatment of gastrointestinal disorders. It has a role as an antineoplastic agent, a gastrointestinal drug, an apoptosis inducer and a cholecystokinin antagonist. It is a 1,4-benzodiazepinone and an indolecarboxamide.
이름 및 식별자
- 우선 이름
- Devazepide
- IUPAC
- N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
- 현지명
- 데바제피드
- 영어명
- DEVAZEPIDE
- 분자식
- C25H20N4O2
- 분자량
- 408.45
이름 및 동의어
DEVAZEPIDE103420-77-5MK-329DevazepidaDevazepidumMK 329L-364,718(S)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)indole-2-carboxamideDTXSID2046092JE6P7QY7NHL 364718L-364718
이름 더 보기
데바제피드718evazepideEVAZEPIDE, PANOSMK-329(DevazepideBetaxolol Impurity 12(3S)-1-Methyl-3-[(1H-indol-2-yl)carbonylamino]-5-phenyl-1H-1,4-benzodiazepin-2(3H)-one
BRN 5156082L 364,7183(S)-(-)-1,3-Dihydro-3-(2-indolecarbonylamino)-1-methyl-5-phenyl-2H-(1,4)benzodiazepin-2-oneCHEBI:4460DTXCID0026092N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide1H-Indole-2-carboxamide, N-(2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-, (S)-MK329
데이터베이스 식별자
- CAS
103420-77-5- PubChem CID
- 443375
- DTXSID
DTXSID2046092- ChEMBL
물성
구조 계산 물성
- XLogP
- 4.2
- 극성 표면적
- 77.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 716
물리화학적 성질
- 끓는 점
- 758.6 · 758.6±60.0 °C(Predicted)
- 밀도
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 5 mg/mL · 에 용해됨 DMSO: >5mg/mL
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 13.25 · 13.25±0.40(Predicted)
- 색상
- 흰색에서 황백색까지
- InChI
- 1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
- InChIKey
- NFHRQQKPEBFUJK-HSZRJFAPSA-N
- SMILES
- CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c4ccccc4)c5ccccc15
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 1 (100%)
안전 데이터
- wgk
- 3
- rtecs
- NL5994460
- ridadr
- UN 2811 6.1 / PGI
- risk_code
- 28
- hazard_code
- T+
- safety_code
- 28-36/37-45
- Hazard Classifications
- Acute Tox. 1 Oral
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationChemical substances which inhibit the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites.
응용 분야
용도Devazepide has been used as a cholecystokinin receptor 1 (CCK1R) antagonist in human embryonic kidney 293T cells and in human pancreatic slices.
일반 설명Devazepide is derived from asperlicin by chemical modification and has the benzodiazepine backbone.
공급사19 곳
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
开封明仁药业有限公司0371-65741762 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）
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