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
Comments
Factor 7 inhibitor. This compound is represented on ChEMBL without specified stereochemsitry by the entry CHEMBL206387.
Database Links
GtoPdb PubChem SID 178103166
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