compound 22 [PMID: 21823616]   Click here for help

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].
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2D Structure
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Physico-chemical Properties
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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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
BindingDB Ligand 50353484
ChEMBL Ligand CHEMBL1830587
GtoPdb PubChem SID 249565796
PubChem CID 51051074
Search Google for chemical match using the InChIKey GHBUPSVATJKTRR-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey GHBUPSVATJKTRR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GHBUPSVATJKTRR-UHFFFAOYSA-N