AZ3451

Ligand id: 9560

Name: AZ3451

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 89.17
Molecular weight 570.13
XLogP 7.4
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide
Comments
AZ3451 is a negative allosteric modulator of protease-activated receptor 2 (PAR2) that prevents receptor activation and signalling [1]. Substantial evidence indicates that PARs are involved in inflammatory disease, with roles in causing inflammatory reactions in peripheral limb tissue, and modulating arthritic joint inflammation and pain.
Database Links
GtoPdb PubChem SID 336446946
PubChem CID 126961335
RCSB PDB Ligand 8UN
Search Google for chemical match using the InChIKey FJAOGFGHTPYADT-SFHVURJKSA-N
Search Google for chemicals with the same backbone FJAOGFGHTPYADT
Search UniChem for chemical match using the InChIKey FJAOGFGHTPYADT-SFHVURJKSA-N
Search UniChem for chemicals with the same backbone FJAOGFGHTPYADT
SynPHARM 84335 (in complex with PAR2)
84336 (in complex with PAR2)
84445 (in complex with PAR2)