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
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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)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL1198449
GtoPdb PubChem SID 440816832
PubChem CID 2297659
Search Google for chemical match using the InChIKey CFAYJTHICHSZHC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CFAYJTHICHSZHC
UniChem Compound Search for chemical match using the InChIKey CFAYJTHICHSZHC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CFAYJTHICHSZHC-UHFFFAOYSA-N