MMV693183   Click here for help

GtoPdb Ligand ID: 11796

Antimalarial Ligand
Compound class: Synthetic organic
Comment: MMV693183 is an optimized preclinical candidate from the pantothenamide class of antimalarial compounds [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 4
Rotatable bonds 9
Topological polar surface area 98.66
Molecular weight 362.15
XLogP 1.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC([C@H](C(=O)NC[C@@H](NC(=O)c1cc(F)c(cc1F)F)C)O)(C)C
Isomeric SMILES OCC([C@H](C(=O)NC[C@@H](NC(=O)c1cc(F)c(cc1F)F)C)O)(C)C
InChI InChI=1S/C16H21F3N2O4/c1-8(6-20-15(25)13(23)16(2,3)7-22)21-14(24)9-4-11(18)12(19)5-10(9)17/h4-5,8,13,22-23H,6-7H2,1-3H3,(H,20,25)(H,21,24)/t8-,13-/m0/s1
InChI Key PRPWMPIRTLCTSC-SDBXPKJASA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-2,4,5-trifluorobenzamide
Database Links Click here for help
PubChem CID 153632137
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