protein kinase inhibitor H89

HCID 449241CAS 127243-85-0

Basic information

Standard SMILES
O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey
ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Molecular formula
C20H20BrN3O2S
Average molar mass
446.4 g/mol
Monoisotopic mass
445.04595998

Overview

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+).

Names & identifiers

Preferred name
protein kinase inhibitor H89
IUPAC
N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide

Names & synonyms

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
Show more names
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

Database identifiers

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

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
79.5 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
8
Heavy atoms
27

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Related reactions

0 records

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Linked notes

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