compound 13c [PMID: 20684591]   Click here for help

GtoPdb Ligand ID: 9681

Compound class: Synthetic organic
Comment: Compound 13c [PMID: 20684591] is a potent, orally active and competitive inhibitor of all three isoforms of protein kinase D [2]. It is one of the chemical structures claimed in Novartis' patent WO2008122615 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 65.97
Molecular weight 388.24
XLogP 4.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1CCC(CC1)Nc1nccc(c1)c1cc2cnccc2c(n1)N1CCNCC1
Isomeric SMILES C1CCC(CC1)Nc1nccc(c1)c1cc2cnccc2c(n1)N1CCNCC1
InChI InChI=1S/C23H28N6/c1-2-4-19(5-3-1)27-22-15-17(6-9-26-22)21-14-18-16-25-8-7-20(18)23(28-21)29-12-10-24-11-13-29/h6-9,14-16,19,24H,1-5,10-13H2,(H,26,27)
InChI Key DIZACSOTRSXCHC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-cyclohexyl-4-(1-piperazin-1-yl-2,6-naphthyridin-3-yl)pyridin-2-amine
Database Links Click here for help
BindingDB Ligand 50324315
ChEMBL Ligand CHEMBL1214998
GtoPdb PubChem SID 348353640
PubChem CID 25020250
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UniChem Connectivity Search for chemical match using the InChIKey DIZACSOTRSXCHC-UHFFFAOYSA-N