compound 22 [PMID: 21823616]

Ligand id: 8116

Name: compound 22 [PMID: 21823616]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 62.19
Molecular weight 533.24
XLogP 7.99
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-methyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
Database Links
BindingDB Ligand 50353484
ChEMBL Ligand CHEMBL1830587
GtoPdb PubChem SID 249565796
PubChem CID 51051074
Search Google for chemical match using the InChIKey GHBUPSVATJKTRR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GHBUPSVATJKTRR
Search UniChem for chemical match using the InChIKey GHBUPSVATJKTRR-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GHBUPSVATJKTRR
Comments
Compound 22 was a lead reported as the result of a compound screen for inhibitors of the protein kinase integrin-linked kinase (ILK) [9].