YM 022
기본 정보
- CAS
145084-28-2- 표준 SMILES
Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1- InChIKey
YCXFHPUBGMMWJQ-PMERELPUSA-N- 분자식
- C32H28N4O3
- 평균 분자량
- 516.6 g/mol
- 단동위원소 질량
- 516.21614077
개요
a potent and selective gastrin/cholecystokinin-B receptor antagonist; structure given in first source
이름 및 식별자
- 우선 이름
- YM 022
- IUPAC
- 1-(3-methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
- 영어명
- (R)-N-[2,3-Dihydro-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)-urea
- 분자식
- C32H28N4O3
- 분자량
- 516.59
이름 및 동의어
145084-28-2YM022YM-022YM 022772CP7W12N3-(3-methylphenyl)-1-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]ureaUrea, N-(2,3-dihydro-1-(2-(2-methylphenyl)-2-oxoethyl)-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methylphenyl)-, (R)-3-(3-methylphenyl)-1-((3R)-1-(2-(2-methylphenyl)-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)ureaRefChem:195678UNII-772CP7W12NCHEMBL115121(R)-1-(2-Oxo-1-(2-oxo-2-(o-tolyl)ethyl)-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-(m-tolyl)urea
이름 더 보기
YM022,YM-022YM 022 >=98% (HPLC)(R)-N-(2,3-Dihydro-1-(2-(2-methylphenyl)-2-oxoethyl)-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methylphenyl)urea(R)-N-[2,3-Dihydro-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)-ureaN-[(3R)-2,3-Dihydro-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N′-(3-methylphenyl)-urea
1-(3-methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]ureaUrea, N-[(3R)-2,3-dihydro-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)-UREA, N-((3R)-2,3-DIHYDRO-1-(2-(2-METHYLPHENYL)-2-OXOETHYL)-2-OXO-5-PHENYL-1H-1,4-BENZODIAZEPIN-3-YL)-N'-(3-METHYLPHENYL)-YM022 RacemateMFCD00917023GTPL8881-(2,3-Dihydro-1-(2'-methylphenacyl)-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)ureaorb1706457
데이터베이스 식별자
- CAS
145084-28-2- PubChem CID
- 122130
- DTXSID
DTXSID40932492- ChEMBL
CHEMBL115121- UNII
- 772CP7W12N
- EC Number
- 803-039-9
- Nikkaji
- J588.399G
물성
구조 계산 물성
- XLogP
- 5.6
- 극성 표면적
- 90.9 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 913
물리화학적 성질
- 녹는점
- 187 · 187-190 °C
- 끓는 점
- 735.4 · 735.4±60.0 °C(Predicted)
- 밀도
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- 저장 조건
- Store at RT
- 용해도
- 5 mg/mL · DMSO: 가용성5mg/mL(투명 용액)
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 11.61 · 11.61±0.40(Predicted)
- 색상
- 흰색에서 베이지색
- InChIKey
- YCXFHPUBGMMWJQ-PMERELPUSA-N
- SMILES
- Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c4ccccc4N(CC(=O)c5ccccc5C)C2=O)c1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic 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 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
- Hazard Classifications
- Acute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
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
용도YM 022, is a potent, selective non-peptide antagonist of the gastrin/cholecystokinin (CCK)-B receptor. (Ki values are 68 pM and 63 nM at CCK2 and CCK1 receptors respectively).
관련 반응
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