KDU691   Click here for help

GtoPdb Ligand ID: 11863

Antimalarial Ligand
Compound class: Synthetic organic
Comment: KDU691 is an inhibitor of P. falciparum phosphatidylinositol 4-kinase beta (PfPI4Kβ) with a novel imidazopyrazine core [2].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 79.6
Molecular weight 419.11
XLogP 3.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)c1ccc(cc1)c1cnc2n1cc(nc2)C(=O)N(c1ccc(cc1)Cl)C
Isomeric SMILES CNC(=O)c1ccc(cc1)c1cnc2n1cc(nc2)C(=O)N(C)c1ccc(cc1)Cl
InChI InChI=1S/C22H18ClN5O2/c1-24-21(29)15-5-3-14(4-6-15)19-11-26-20-12-25-18(13-28(19)20)22(30)27(2)17-9-7-16(23)8-10-17/h3-13H,1-2H3,(H,24,29)
InChI Key TYMFFISSODJRDV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
N-(4-chlorophenyl)-N-methyl-3-[4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
Database Links Click here for help
CAS Registry No. 1513879-19-0 (source: Scifinder)
ChEMBL Ligand CHEMBL3325608
GtoPdb PubChem SID 461663419
PubChem CID 90157166
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