fasudil   

GtoPdb Ligand ID: 5181

Synonyms: dihydrochloride fasudil | HA 1077 | HA1077
fasudil is an approved drug (1995)
Compound class: Synthetic organic
Comment: Fasudil is a potent inhibitor of the Rho-kinases ROCK1 and ROCK2.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 70.68
Molecular weight 291.1
XLogP 0.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=S(=O)(c1cccc2c1ccnc2)N1CCNCCC1
Isomeric SMILES O=S(=O)(c1cccc2c1ccnc2)N1CCNCCC1
InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
InChI Key NGOGFTYYXHNFQH-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (1995)
IUPAC Name
5-(1,4-diazepane-1-sulfonyl)isoquinoline
International Nonproprietary Names
INN number INN
6696 fasudil
Synonyms
dihydrochloride fasudil | HA 1077 | HA1077
Database Links
CAS Registry No. 103745-39-7
ChEMBL Ligand CHEMBL38380
DrugCentral Ligand 1132
GtoPdb PubChem SID 178101871
PubChem CID 3547
RCSB PDB Ligand M77
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SynPHARM 81345 (in complex with Rho associated coiled-coil containing protein kinase 1)
81347 (in complex with Rho associated coiled-coil containing protein kinase 1)
Wikipedia Fasudil