compound 22 [PMID: 21823616]   

GtoPdb Ligand ID: 8116

Compound class: Synthetic organic
Comment: Compound 22 was a lead reported as the result of a compound screen for inhibitors of the protein kinase integrin-linked kinase (ILK) [9].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 61.67
Molecular weight 533.24
XLogP 6.05
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CNC(=O)CCc1nn(c(c1)c1ccc(cc1)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)N1CCNCC1
Isomeric SMILES CNC(=O)CCc1nn(c(c1)c1ccc(cc1)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)N1CCNCC1
InChI InChI=1S/C30H30F3N5O/c1-34-29(39)15-10-25-20-28(38(36-25)27-13-11-26(12-14-27)37-18-16-35-17-19-37)23-4-2-21(3-5-23)22-6-8-24(9-7-22)30(31,32)33/h2-9,11-14,20,35H,10,15-19H2,1H3,(H,34,39)
InChI Key GHBUPSVATJKTRR-UHFFFAOYSA-N
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
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