protein kinase inhibitor H89

HCID 449241CAS 127243-85-0

基本情報

標準SMILES: O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
分子式: C20H20BrN3O2S
平均分子量: 446.4 g/mol
単同位体質量: 445.04595998

概要

N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide is a member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N1-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. It is a protein kinase A inhibitor. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is a member of isoquinolines, a sulfonamide, a member of bromobenzenes, a secondary amino compound and an olefinic compound. It is a conjugate base of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).

名称と識別子

優先名称: protein kinase inhibitor H89
IUPAC: N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide

名称と別名

DTXSID801022528Protein kinase inhibitor H89RefChem:869976DTXCID601507213h-89127243-85-0H 89N-(2-(4-Bromocinnamylamino)ethyl)-5-isoquinolinesulfonamideN-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamideH89Protein kinase inhibitor H-89N-[2-(P-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE

名称をさらに表示

N-(2-((3-(4-Bromophenyl)allyl)amino)ethyl)isoquinoline-5-sulfonamideN-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamideCHEMBL1042645-Isoquinolinesulfonamide, N-[2-[[3-(4-bromophenyl)-2-propen-1-yl]amino]ethyl]-M876330O565-Isoquinolinesulfonamide, N-(2-((3-(4-bromophenyl)-2-propenyl)amino)ethyl)-N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDEN-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide

データベース識別子

CAS: 127243-85-0
PubChem CID: 449241
DTXSID: DTXSID801022528
ChEMBL: CHEMBL104264
ChEBI: CHEBI:47495
UNII: M876330O56
EC Number: 675-767-3
Nikkaji: J487.059J、J749.446G

物性

構造計算による物性

XLogP: 3.5
極性表面積: 79.5 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 8
重原子数: 27
形式電荷: 0
複雑度: 570

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

安全と法規制

GHS分類

GHS Classification · 4 件

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)