compound 3 [PMID: 23849879]

Ligand id: 8488

Name: compound 3 [PMID: 23849879]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 86.69
Molecular weight 279.11
XLogP 3.67
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-methylphenyl)methanone
Database Links
ChEMBL Ligand CHEMBL1413622
GtoPdb PubChem SID 252166696
PubChem CID 970375
Search Google for chemical match using the InChIKey BIEYFOHSWAIQDF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BIEYFOHSWAIQDF
Search UniChem for chemical match using the InChIKey BIEYFOHSWAIQDF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BIEYFOHSWAIQDF
Comments
Compound 3 is a nonpeptide, reversible inhibitor of human kallikrein proteins [1]. Small molecule inhibitors of human kallikreins 5, 7 and 14 are being developed with the aim of pharmacologically controlling unopposed proteolytic cascades in skin diseases such as Netherton syndrome [1].