Idasanutlin

HCID 53358942

기본 정보

CAS: 1229705-06-9
표준 SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: TVTXCJFHQKSQQM-LJQIRTBHSA-N
분자식: C31H29Cl2F2N3O4
평균 분자량: 616.5 g/mol
단동위원소 질량: 615.15031821

개요

Idasanutlin is an orally available, small molecule, antagonist of MDM2 (mouse double minute 2; Mdm2 p53 binding protein homolog), with potential antineoplastic activity. Idasanutlin binds to MDM2 blocking the interaction between the MDM2 protein and the transcriptional activation domain of the tumor suppressor protein p53. By preventing the MDM2-p53 interaction, p53 is not enzymatically degraded and the transcriptional activity of p53 is restored. This may lead to p53-mediated induction of tumor cell apoptosis. MDM2, a zinc finger nuclear phosphoprotein and negative regulator of the p53 pathway, is often overexpressed in cancer cells and has been implicated in cancer cell proliferation and survival.

이름 및 식별자

우선 이름: Idasanutlin
IUPAC: 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
영어명: RG-7388
분자식: C31H29Cl2F2N3O4
분자량: 616.48

이름 및 동의어

Idasanutlin1229705-06-9RG7388RG-7388RO5503781IdasanutlinaIdasanutlineRO-5503781QSQ883V35UBenzoic acid, 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl]carbonyl]amino]-3-methoxy-Benzoic acid, 4-((((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl)carbonyl)amino)-3-methoxy-4-[(2R,3S,4R,5S)-3-(3-CHLORO-2-FLUOROPHENYL)-4-(4-CHLORO-2-FLUOROPHENYL)-4-CYANO-5-(2,2-DIMETHYLPROPYL)PYRROLIDINE-2-AMIDO]-3-METHOXYBENZOIC ACID

이름 더 보기

Pexidartinib HydrochlorideRG 7388Ro 5503781RG-7388 USP/EP/BPRG-7388, IdasanutlinRG 7388

idasanutlinum4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-amido)-3-methoxybenzoic acidRefChem:789665Idasanutlin (RG-7388)4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzoic acidIdasanutlin (RG7388)UNII-QSQ883V35UMFCD26142931

데이터베이스 식별자

CAS: 1229705-06-9
PubChem CID: 53358942
DTXSID: DTXSID001025954
ChEMBL: CHEMBL2402737
ChEBI: CHEBI:232616
UNII: QSQ883V35U
EC Number: 833-504-1
Nikkaji: J3.248.700I

물성

구조 계산 물성

XLogP: 4.3
극성 표면적: 111 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 8
회전 가능 결합 수: 8
무거운 원자 수: 42
형식 전하: 0
복잡도: 1,040

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 261 ° · >261° (dec.)
끓는 점: 737.3 · 737.3±60.0 °C(Predicted)
밀도: 1.4 · 1.40±0.1 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.11 · 4.11±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChIKey: TVTXCJFHQKSQQM-LJQIRTBHSA-N
SMILES: C(O)(=O)C1=CC=C(NC([C@H]2[C@H](C3=CC=CC(Cl)=C3F)[C@](C3=CC=C(Cl)C=C3F)(C#N)[C@H](CC(C)(C)C)N2)=O)C(OC)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.