AIM-1290   Click here for help

GtoPdb Ligand ID: 11823

Antimalarial Ligand
Compound class: Synthetic organic
Comment: AIM-1290 is the lead compound from a novel series of thiazole-containing amides that are potent and selective inhibitors of P. falciparum bifunctional farnesyl/geranylgeranyl diphosphate synthase (PfFPPS/GGPPS) [1].

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 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 82.7
Molecular weight 381.13
XLogP 1.73
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Nc1cnc(s1)c1ccc(cc1F)F)CCCN1CCOCCC1
Isomeric SMILES Fc1ccc(c2ncc(NC(=O)CCCN3CCCOCC3)s2)c(F)c1
InChI InChI=1S/C18H21F2N3O2S/c19-13-4-5-14(15(20)11-13)18-21-12-17(26-18)22-16(24)3-1-6-23-7-2-9-25-10-8-23/h4-5,11-12H,1-3,6-10H2,(H,22,24)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
N-[2-(2,4-Difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide trifluoroacetate
Database Links Click here for help
ChEMBL Ligand CHEMBL4872683
GtoPdb PubChem SID 458923858
PubChem CID 162366982
Search Google for chemical match using the InChIKey RPGKIKHEBZDURC-UHFFFAOYSA-N
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UniChem Connectivity Search for chemical match using the InChIKey RPGKIKHEBZDURC-UHFFFAOYSA-N