MMV019313   Click here for help

GtoPdb Ligand ID: 11456

Synonyms: TCMDC-123889
Antimalarial Ligand
Compound class: Synthetic organic
Comment: MMV019313 is a drug-like compound that was chosen as one of the chemotypes included in the MMV Malaria Box [2]. It is a highly selective inhibitor 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 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 82.58
Molecular weight 397.18
XLogP 4.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1cc2c(s1)c1ccccc1n(c2=O)C)NCCCN1CCCCCC1
Isomeric SMILES O=C(c1cc2c(s1)c1ccccc1n(c2=O)C)NCCCN1CCCCCC1
InChI InChI=1S/C22H27N3O2S/c1-24-18-10-5-4-9-16(18)20-17(22(24)27)15-19(28-20)21(26)23-11-8-14-25-12-6-2-3-7-13-25/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,23,26)
InChI Key NVFMMXVDSJFVNO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide
Synonyms Click here for help
TCMDC-123889
Database Links Click here for help
CAS Registry No. 902630-14-2 (source: Scifinder)
ChEMBL Ligand CHEMBL532155
GtoPdb PubChem SID 440816825
PubChem CID 20857481
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