compound 7 [PMID: 31381331]

Ligand id: 10450

Name: compound 7 [PMID: 31381331]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 82.35
Molecular weight 501.31
XLogP 3.25
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(3S)-3-(3-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)-4-((1S,3R)-1-methyl-3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)pyrrolidin-1-ium-1-yl)butanoate
Comments
Compound 7 selectively inhibits αVβ6 integrin-mediated cell adhesion [1]. It was discovered in a medicinal chemistry effort to rationally design improved therapeutics for idiopathic pulmonary fibrosis (IPF).
Docking studies indicate that compound 7 binds in a pocket formed at the interface of the α and β integrin subunits. Since compound 7 is selective for β6-containing αV integrins we have recorded the binding data against the various β subunits tested, to make comparisons clearer.
Database Links
GtoPdb PubChem SID 385612210
Search Google for chemical match using the InChIKey BXOSGYRJKCYDLH-YAYCEGLDSA-N
Search Google for chemicals with the same backbone BXOSGYRJKCYDLH
Search UniChem for chemical match using the InChIKey BXOSGYRJKCYDLH-YAYCEGLDSA-N
Search UniChem for chemicals with the same backbone BXOSGYRJKCYDLH