H-89   

GtoPdb Ligand ID: 5983

Synonyms: H 89
Compound class: Synthetic organic
Comment: H-89 is an inhibitor of protein kinase A (PKA) [2,4].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 79.47
Molecular weight 445.05
XLogP 3.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Brc1ccc(cc1)C=CCNCCNS(=O)(=O)c1cccc2c1ccnc2
Isomeric SMILES Brc1ccc(cc1)/C=C/CNCCNS(=O)(=O)c1cccc2c1ccnc2
InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
InChI Key ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[2-[3-(4-bromophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide
Synonyms
H 89
Comments
H-89 is an inhibitor of protein kinase A (PKA) [2,4].
Database Links
CAS Registry No. 127243-85-0
ChEMBL Ligand CHEMBL104264
DrugBank Ligand DB07995
GtoPdb PubChem SID 178102606
PubChem CID 449241
RCSB PDB Ligand IQB
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SynPHARM 80427 (in complex with protein kinase, cAMP-dependent, catalytic, alpha subunit)
Wikipedia H-89