Pictilisib

HCID 17755052

기본 정보

CAS: 957054-30-7
표준 SMILES: CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
분자식: C23H27N7O3S2
평균 분자량: 513.6 g/mol
단동위원소 질량: 513.16167972

개요

Pictrelisib is a sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a thienopyrimidine, a member of piperazines, a sulfonamide, a member of indazoles and a member of morpholines.

이름 및 식별자

우선 이름: Pictilisib
IUPAC: 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
영어명: Pictilisib
분자식: C23H27N7O3S2
분자량: 513.64

이름 및 동의어

957054-30-7GDC-0941PICTILISIBPictrelisibGDC09414-(2-(1H-Indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno[3,2-d]pyrimidin-4-yl)morpholineGDC 0941ICY00EMP8PDTXSID40241930CDC-09414-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholineThieno[3,2-d]pyrimidine, 2-(1H-indazol-4-yl)-6-[[4-(methylsulfonyl)-1-piperazinyl]methyl]-4-(4-morpholinyl)-

이름 더 보기

CS-23RG7321GDC-01GNE0941GNE 0941GNE-0941GDC-0941 Base

CHEBI:653262-(1H-indazol-4-yl)-6-((4-(methanesulfonyl)piperazin-1-yl)methyl)-4-(morpholin-4-yl)thieno(3,2-d)pyrimidine4-(2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno(3,2-d)pyrimidin-4-yl)morpholine2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-(morpholin-4-yl)thieno[3,2-d]pyrimidineTHIENO(3,2-D)PYRIMIDINE, 2-(1H-INDAZOL-4-YL)-6-((4-(METHYLSULFONYL)-1-PIPERAZINYL)METHYL)-4-(4-MORPHOLINYL)-Thieno(3,2-d)pyrimidine, 2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)-1-piperazinyl]methyl)-4-(4-morpholinyl)-pictilisibum2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-(morpholin-4-yl)thieno(3,2-d)pyrimidine

데이터베이스 식별자

CAS: 957054-30-7
PubChem CID: 17755052
DTXSID: DTXSID40241930
ChEMBL: CHEMBL521851
ChEBI: CHEBI:65326
UNII: ICY00EMP8P
Nikkaji: J2.731.432E

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 144 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 10
회전 가능 결합 수: 5
무거운 원자 수: 35
형식 전하: 0
복잡도: 831

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

LogP3.3

물리화학적 성질

녹는점: 200 oC · >200oC (dec.)
밀도: 1.53 · 1.53±0.1 g/cm3(Predicted)
저장 조건: -20 °C · -20°C
용해도: DMSO에 용해됨(>25 mg/ml)
물리적 상태: 백색 분말 고체.
산도 계수 (pKa): 12.22 · 12.22±0.40(Predicted)
색상: 화이트/오프화이트
안정성: 1 · 제공된 대로 구매일로부터 1년 동안 안정적입니다. DMSO 용액은 -20°C에서 최대 3개월 동안 보관할 수 있습니다.
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC3=C2C=NN3)=NC(N2CCOCC2)=C2SC(CN3CCN(S(C)(=O)=O)CC3)=CC2=N1

안전 및 규제

안전 데이터

wgk: WGK 3
HS 번호: 29350090
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

상·하류 제품 정보

상류 원료

4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-indazole 2-Chloro-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine 중탄산나트륨(중조)물 에틸알코올 톨루엔

공급사100 곳

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

武汉创硕化工科技有限公司180-62205282 18062205282 · [email protected]

上海波以尔化工有限公司[email protected]

大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]

Shangchem Co., Ltd.+86-21-68182121

추가 설명

정의ChEBI: A sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring.

화합물 노트

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