Tpl2 kinase inhibitor   

GtoPdb Ligand ID: 6051

Compound class: Synthetic organic
Comment: Tpl2 is a synonym of the human MAP3K8 (mitogen-activated protein kinase kinase kinase 8) gene.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 86.52
Molecular weight 404.1
XLogP 3.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)F)cc(nc2)NCc1cccnc1
Isomeric SMILES N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)F)cc(nc2)NCc1cccnc1
InChI InChI=1S/C21H14ClFN6/c22-17-6-15(3-4-18(17)23)29-21-14(8-24)11-26-19-12-28-20(7-16(19)21)27-10-13-2-1-5-25-9-13/h1-7,9,11-12H,10H2,(H,26,29)(H,27,28)
InChI Key NMEUKWOOQOHUNA-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[(3-chloro-4-fluorophenyl)amino]-6-[(pyridin-3-ylmethyl)amino]-1,7-naphthyridine-3-carbonitrile
Database Links
CAS Registry No. 871307-18-5
ChEMBL Ligand CHEMBL200381
GtoPdb PubChem SID 178102673
PubChem CID 9549300
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Tocris
TC-S 7006
Cat. No. 5240