compound 5g [PMID: 20483621]   

GtoPdb Ligand ID: 8207

Compound class: Synthetic organic
Comment: Compound 5g is reported in [1] as a novel 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 4
Topological polar surface area 47.53
Molecular weight 468.16
XLogP 5.61
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CN1CCN(CC1)c1ccc(cn1)c1cnc2c(c1)N(CCN2)Cc1cc(Cl)ccc1Cl
Isomeric SMILES CN1CCN(CC1)c1ccc(cn1)c1cnc2c(c1)N(CCN2)Cc1cc(Cl)ccc1Cl
InChI InChI=1S/C24H26Cl2N6/c1-30-8-10-31(11-9-30)23-5-2-17(14-28-23)18-13-22-24(29-15-18)27-6-7-32(22)16-19-12-20(25)3-4-21(19)26/h2-5,12-15H,6-11,16H2,1H3,(H,27,29)
InChI Key CSYSNPSPLOLFFI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[(2,5-dichlorophenyl)methyl]-7-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
Database Links
ChEMBL Ligand CHEMBL1164181
GtoPdb PubChem SID 249565887
PubChem CID 46906624
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