cinaciguat   Click here for help

GtoPdb Ligand ID: 5168

Synonyms: BAY 58-2667
PDB Ligand
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 17
Topological polar surface area 87.07
Molecular weight 565.28
XLogP 7.48
No. Lipinski's rules broken 2
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Canonical SMILES OC(=O)CCCCN(Cc1ccc(cc1)C(=O)O)CCc1ccccc1OCc1ccc(cc1)CCc1ccccc1
Isomeric SMILES OC(=O)CCCCN(Cc1ccc(cc1)C(=O)O)CCc1ccccc1OCc1ccc(cc1)CCc1ccccc1
InChI InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-{[(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)phenyl]methoxy}phenyl)ethyl]amino]methyl}benzoic acid
International Nonproprietary Names Click here for help
INN number INN
8856 cinaciguat
Synonyms Click here for help
BAY 58-2667
Database Links Click here for help
CAS Registry No. 329773-35-5
ChEMBL Ligand CHEMBL1236936
GtoPdb PubChem SID 178101858
PubChem CID 9808022
RCSB PDB Ligand Z90
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UniChem Compound Search for chemical match using the InChIKey WPYWMXNXEZFMAK-UHFFFAOYSA-N
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Wikipedia Cinaciguat