PD-173955   Click here for help

GtoPdb Ligand ID: 5699

Synonyms: PD 173955 | PD-0173955
PDB Ligand
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 85.11
Molecular weight 442.04
XLogP 6.66
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CSc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
Isomeric SMILES CSc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
InChI Key VAARYSWULJUGST-UHFFFAOYSA-N
Bioactivity Comments
Src is an off-target of PD-173955.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
ABL proto-oncogene 1, non-receptor tyrosine kinase Primary target of this compound Hs Inhibitor Inhibition 9.2 pKd - 1
pKd 9.2 (Kd 5.8x10-10 M) [1]
ABL proto-oncogene 1, non-receptor tyrosine kinase Primary target of this compound Hs Inhibitor Inhibition ~8.3 pIC50 - 2
pIC50 ~8.3 (IC50 ~5x10-9 M) [2]