ensartinib   

GtoPdb Ligand ID: 8959

Synonyms: Example 18 [WO2012048259] [1] | X-396
Compound class: Synthetic organic
Comment: X-396 is an orally available, investigational inhibitor of anaplastic lymphoma receptor tyrosine kinase (ALK). Lovly et al. (2011) report preclinical proof-of-concept findings for the utility of X-396 in ALK-driven cancers [2]
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 113.68
Molecular weight 546.13
XLogP 3.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)c1nnc(c(c1)OC(c1c(Cl)ccc(c1Cl)F)C)N
Isomeric SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)c1nnc(c(c1)O[C@@H](c1c(Cl)ccc(c1Cl)F)C)N
InChI InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1
InChI Key ONPGOSVDVDPBCY-CQSZACIVSA-N
Bioactivity Comments
X-396 has favourable pharmacokinetic and toxicity profiles and displays potent antitumour activity in vivo [2].
Selectivity at catalytic receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
ALK receptor tyrosine kinase Hs Inhibitor Inhibition >9.4 pIC50 - 2
pIC50 >9.4 (IC50 <4x10-10 M) [2]
Description: Result from DiscoveRx KINOMEscan® selectivity screen.
MET proto-oncogene, receptor tyrosine kinase Hs Inhibitor Inhibition 9.1 pIC50 - 2
pIC50 9.1 (IC50 7.4x10-10 M) [2]
Description: Result from DiscoveRx KINOMEscan® selectivity screen.