compound 5n [PMID: 20483621]   

GtoPdb Ligand ID: 8208

Compound class: Synthetic organic
Comment: Compound 5n is reported in [1] as a novel inhibitor anaplastic lymphoma receptor tyrosine kinase (ALK).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 56.32
Molecular weight 488.17
XLogP 5.67
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(c(c1)CN1CCNc2c1cc(cn2)c1ccnc(c1)N1CCNCC1)C(F)(F)F
Isomeric SMILES Clc1ccc(c(c1)CN1CCNc2c1cc(cn2)c1ccnc(c1)N1CCNCC1)C(F)(F)F
InChI InChI=1S/C24H24ClF3N6/c25-19-1-2-20(24(26,27)28)18(11-19)15-34-10-7-31-23-21(34)12-17(14-32-23)16-3-4-30-22(13-16)33-8-5-29-6-9-33/h1-4,11-14,29H,5-10,15H2,(H,31,32)
InChI Key AHZCYZMNFBGXAC-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-7-(2-piperazin-1-ylpyridin-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
Database Links
BindingDB Ligand 50321054
ChEMBL Ligand CHEMBL1163566
GtoPdb PubChem SID 249565888
PubChem CID 46871653
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