compound 11 [PMID: 16413183]

Ligand id: 8493

Name: compound 11 [PMID: 16413183]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 7
Rotatable bonds 7
Topological polar surface area 208.69
Molecular weight 487.15
XLogP 1.48
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(3-carbamoylphenyl)-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
Comments
Compound 11 is reported as a small molecule inhibitor of plasma kallikrein (KLKB1) [1]. Compound 11 exhibits favourable pharmacokinetics in rats and may have potential therapeutic uses in inflammatory or coagulation disorders.
Database Links
ChEMBL Ligand CHEMBL206454
GtoPdb PubChem SID 252166701
PubChem CID 44410198
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