ensartinib   Click here for help

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]
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10339 ensartinib
Synonyms Click here for help
Example 18 [WO2012048259] [1] | X-396
Database Links Click here for help
BindingDB Ligand 179297
CAS Registry No. 1365267-27-1 (source: PubChem)
GtoPdb PubChem SID 310264740
PubChem CID 56960447
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UniChem Compound Search for chemical match using the InChIKey ONPGOSVDVDPBCY-CQSZACIVSA-N
UniChem Connectivity Search for chemical match using the InChIKey ONPGOSVDVDPBCY-CQSZACIVSA-N