MMV009108   Click here for help

GtoPdb Ligand ID: 11463

Synonyms: GNF-Pf-3616
Antimalarial Ligand
Compound class: Synthetic organic
Comment: MMV009108 is a drug-like compound that was chosen as one of the chemotypes included in the MMV Malaria Box [2]. It is one of three structurally diverse small molecules that have been shown to inhibit P. falciparum Niemann-Pick type C1-related protein (PfNCR1) [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 98.92
Molecular weight 415.14
XLogP 4.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN(S(=O)(=O)c1ccc(cc1)c1csc(n1)Nc1ccc(c(c1)C)C)CC
Isomeric SMILES CCN(S(=O)(=O)c1ccc(cc1)c1csc(n1)Nc1ccc(c(c1)C)C)CC
InChI InChI=1S/C21H25N3O2S2/c1-5-24(6-2)28(25,26)19-11-8-17(9-12-19)20-14-27-21(23-20)22-18-10-7-15(3)16(4)13-18/h7-14H,5-6H2,1-4H3,(H,22,23)
InChI Key CFAYJTHICHSZHC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
4-[2-[(3,4-dimethylphenyl)amino]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
Synonyms Click here for help
GNF-Pf-3616
Database Links Click here for help
ChEMBL Ligand CHEMBL1198449
GtoPdb PubChem SID 440816832
PubChem CID 2297659
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UniChem Connectivity Search for chemical match using the InChIKey CFAYJTHICHSZHC-UHFFFAOYSA-N