12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo(2,3-a)pyrrolo(3,4-c)carbazole

HCID 3501CAS 136194-77-9

기본 정보

표준 SMILES: Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
분자식: C24H18N4O
평균 분자량: 378.4 g/mol
단동위원소 질량: 378.1480612

개요

Goe 6976 is an organic heterohexacyclic compound and an indolocarbazole. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.

이름 및 식별자

우선 이름: 12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo(2,3-a)pyrrolo(3,4-c)carbazole
IUPAC: 3-(23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile
영어명: GO 6976
분자식: C24H18N4O
분자량: 378.43

이름 및 동의어

136194-77-9Go 6976GO6976Go-6976B9IQO7JZ16DTXSID7015973112-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole12H-Indolo(2,3-a)pyrrolo(3,4-c)carbazole-12-propanenitrile, 5,6,7,13-tetrahydro-13-methyl-5-oxo-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-12-propanenitrile, 5,6,7,13-tetrahydro-13-methyl-5-oxo-12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5h-indolo(2,3-a)pyrrolo(3,4-c)carbazole3-(23-methyl-14-oxo-3,13,23-triazahexacyclo(14.7.0.0^(2,10).0^(4,9).0^(11,15).0^(17,22))tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)propanenitrile3-{23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl}propanenitrile

이름 더 보기

G6976PD406976Aids044729Aids-044729Go6976 Go-6976Go6976 (PD40697)GO 6976 USP/EP/BPInSolution? G? 6976

RefChem:908043DTXCID6082222Goe 69763-(13-Methyl-5-oxo-6,7-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12(13H)-yl)propanenitrile5,6,7,13-Tetrahydro-13-Methyl-5-oxo-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-12-propanenitrileCHEMBL3024493-(13-methyl-5-oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile3-(23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile

데이터베이스 식별자

CAS: 136194-77-9
PubChem CID: 3501
DTXSID: DTXSID70159731
ChEMBL: CHEMBL302449
ChEBI: CHEBI:51913
UNII: B9IQO7JZ16
Nikkaji: J636.731C

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 62.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 29
형식 전하: 0
복잡도: 730

물리화학적 성질

녹는점: 221 °C · >221°C (dec.)
끓는 점: 652.3 · 652.3±55.0 °C(Predicted)
밀도: 1.41 · 1.41±0.1 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 아세토니트릴(매우 약간, 가열됨), DMSO(약간 용해됨), 메탄올(매우 약간)
물리적 상태: 회백색 고체
산도 계수 (pKa): 14.39 · 14.39±0.20(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C2=C1C1N(CCC#N)C3=C(C=1C1CNC(=O)C=12)C=CC=C3

안전 및 규제

안전 데이터

wgk: WGK 1
HS 번호: 2933998090
safety_code: 22-24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

응용 분야

용도Go 6976 is a potent FLT3 inihibtor which is been shown to initiate cytotoxicity involving acute leukemia. Also known as a PKC inhibitor, which results into apoptosis and tumor destruction. Cancer therapeutic agent.