IMP-1002   Click here for help

GtoPdb Ligand ID: 11850

PDB Ligand Antimalarial Ligand
Compound class: Synthetic organic
Comment: IMP-1002 is an imipramine-based P. falciparum N-myristoyltransferase (PfNMT) inhibitor identified by structure-guided analysis [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 48.11
Molecular weight 435.24
XLogP 4.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(c(c1)OCCc1c(C)nn(c1C)C)c1ccc2c(c1)c(CN(C)C)nn2C
Isomeric SMILES Cc1c(c(nn1C)C)CCOc1c(ccc(c1)F)c1cc2c(cc1)n(nc2CN(C)C)C
InChI InChI=1S/C25H30FN5O/c1-16-20(17(2)30(5)27-16)11-12-32-25-14-19(26)8-9-21(25)18-7-10-24-22(13-18)23(15-29(3)4)28-31(24)6/h7-10,13-14H,11-12,15H2,1-6H3
InChI Key YEOAAQMCKFJWKF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine
Database Links Click here for help
CAS Registry No. 2059148-58-0 (source: Scifinder)
GtoPdb PubChem SID 461663406
PubChem CID 138393366
RCSB PDB Ligand JCY
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