Sonolisib

HCID 9849735

기본 정보

CAS: 502632-66-8
표준 SMILES: C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
분자식: C29H35NO8
평균 분자량: 525.6 g/mol
단동위원소 질량: 525.23626708

개요

PX-866 is an organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a delta-lactone, an organic heterotetracyclic compound, an acetate ester and a tertiary amino compound. It is functionally related to a wortmannin.

이름 및 식별자

우선 이름: Sonolisib
IUPAC: [(3aR,6E,9S,9aR,10R,11aS)-6-[[bis(prop-2-enyl)amino]methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-10-yl] acetate
영어명: PX-866
분자식: C29H35NO8
분자량: 525.59

이름 및 동의어

SonolisibPX-866502632-66-8PX866PX 866CHEBI:65345DTXSID80198257987796874TCyclopenta(5,6)naphtho(1,2-c)pyran-2,7,10(1H)-trione, 5-(acetyloxy)-1-((di-2-propen-1-ylamino)methylene)-4,4a,5,6,6a,8,9,9a-octahydro-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-, (1E,4S,4ar,5R,6as,9ar)-(1E,4S,4aR,5R,6aS,9aR)-1-{[di(prop-2-en-1-yl)amino]methylidene}-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5-yl acetate(4E)-4-(((Bis(prop-2-en-1-yl)amino)methylidene)-6-hydroxy-1alpha-(methoxymethyl)-3,7,17-trioxo-2-oxaandrosta-5,8-dien-11alpha-yl acetatesonolisibum

이름 더 보기

DJM-166DJM-2-166Sonolisib (PX866)PX-866 (Sonolisib)QIUASFSNWYMDFS-NILGECQDSA-NPX-866, PI3-kinase inhibitorDJM-166DJM-2-166(2R,3S,6Z,11R,15S,17R)-6-{[bis(prop-2-en-1-yl)aMino]Methylidene}-8-hydroxy-3-(MethoxyMethyl)-2,15-diMethyl-5,9,14-trioxo-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7-dien-17-yl

((3aR,6E,9S,9aR,10R,11aS)-6-((di(prop-2-enyl)amino)methylidene)-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno(7,6-h)isochromen-10-yl) acetate(1E,4S,4aR,5R,6aS,9aR)-1-((di(prop-2-en-1-yl)amino)methylidene)-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno(4,5-h)isochromen-5-yl acetate[(3aR,6E,9S,9aR,10R,11aS)-6-[(di(prop-2-enyl)amino)methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[7,6-h]isochromen-10-yl] acetateRefChem:184330DTXCID10120748acetic acid (1S,4E,10R,11R,13S,14R)-4-diallylaminomethylene-6-hydroxy-1-methoxymethyl-10,13-dimethyl-3,7,17-trioxo-1,3,4,7,10,11,12,13,14,15,16,17-dodecahydro-2-oxa-cyclopenta(a)phenanthren-11-yl esteracetic acid 4-diallylaminomethylene-6-hydroxy-1-alpha 12-methoxymethyl-10beta,13beta-dimethyl-3,7,17-trioxo-1,3,4,7,10,11beta,12,13,14alpha,15,16,17-dodecahydro-2-oxa-cyclopenta(a)phenanthren-11-yl esterSonolisib (PX-866)

데이터베이스 식별자

CAS: 502632-66-8
PubChem CID: 9849735
DTXSID: DTXSID80198257
ChEMBL: CHEMBL411907
ChEBI: CHEBI:65345
UNII: 987796874T
EC Number: 812-171-6

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 119 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 9
회전 가능 결합 수: 9
무거운 원자 수: 38
형식 전하: 0
복잡도: 1,200

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

끓는 점: 651.4 · 651.4±55.0 °C(Predicted)
밀도: 1.28 · 1.28
저장 조건: 2 · 2-8°C
용해도: DMSO에 용해됩니다(최대 25mg/ml).
물리적 상태: 고체
산도 계수 (pKa): 8.35 · 8.35±0.70(Predicted)
색상: 오렌지 레드
안정성: 2 · 제공된 대로 구매일로부터 2년 동안 안정적입니다. DMSO의 솔루션은 -20°에서 최대 2개월 동안 보관할 수 있습니다.

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, P317, 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 29329990

화학 및 산업

응용 분야

용도PX-866 is an analog of wortmannin (W499400). Wortmannin is a phosphatidylinositol 3 kinase (PI3K) inhibitor. Potent PI3K inhibitor.

공급사32 곳

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]

Aladdin Scientific[email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

InvivoChem中国13549236410 · [email protected]

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