compound 5m [PMID: 20483621]   

GtoPdb Ligand ID: 8206

Compound class: Synthetic organic
Comment: Compound 5m is reported in [1] as an inhibitor of anaplastic lymphoma receptor tyrosine kinase (ALK).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 51.71
Molecular weight 583.23
XLogP 6.91
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(c(c1)CN1CCNc2c1cc(cn2)c1ccc(cc1)C(=O)N1CCC(CC1)N1CCCC1)C(F)(F)F
Isomeric SMILES Clc1ccc(c(c1)CN1CCNc2c1cc(cn2)c1ccc(cc1)C(=O)N1CCC(CC1)N1CCCC1)C(F)(F)F
InChI InChI=1S/C31H33ClF3N5O/c32-25-7-8-27(31(33,34)35)24(17-25)20-40-16-11-36-29-28(40)18-23(19-37-29)21-3-5-22(6-4-21)30(41)39-14-9-26(10-15-39)38-12-1-2-13-38/h3-8,17-19,26H,1-2,9-16,20H2,(H,36,37)
InChI Key JVVGHVJDZJSKRA-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
Database Links
BindingDB Ligand 50321053
ChEMBL Ligand CHEMBL1163559
GtoPdb PubChem SID 249565886
PubChem CID 46871638
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