compound 1 [PMID: 16650987]

Ligand id: 6552

Name: compound 1 [PMID: 16650987]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 9
Rotatable bonds 9
Topological polar surface area 240.95
Molecular weight 532.17
XLogP -0.1
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[3-(5-carbamimidoyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-5-{5-[(carbamoylamino)methyl]-2-hydroxyphenyl}-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
Database Links
PubChem CID 44409861
Search Google for chemical match using the InChIKey VPCHMCAFZYYMSK-JJIBRWJFSA-N
Search Google for chemicals with the same backbone VPCHMCAFZYYMSK
Search UniChem for chemical match using the InChIKey VPCHMCAFZYYMSK-JJIBRWJFSA-N
Search UniChem for chemicals with the same backbone VPCHMCAFZYYMSK
Comments
Factor 7 inhibitor. This compound is represented on ChEMBL without specified stereochemsitry by the entry CHEMBL206387.