compound 9 [PMID: 3514912]

Ligand id: 8559

Name: compound 9 [PMID: 3514912]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 90.7
Molecular weight 269.12
XLogP 4.08
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(4-methylphenyl) 4-(diaminomethylideneamino)benzoate
Database Links
ChEMBL Ligand CHEMBL151454
GtoPdb PubChem SID 252166760
PubChem CID 44365677
Search Google for chemical match using the InChIKey OELAPCOUDOSGBC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OELAPCOUDOSGBC
Search UniChem for chemical match using the InChIKey OELAPCOUDOSGBC-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OELAPCOUDOSGBC
Comments
Compound 9 is reported as an inhibitor of human acrosin (ACR) [1]. Inhibition of acrosin would be expected to inhibit the acrosome reaction preventing lysis of the zona pellucida which is essential for spermatozoan penetration through the oocyte membrane. Small molecule inhibitors of acrosin were therefore of pharmaceutical interest as nonhormonal contraceptive agents.