MMV253   

GtoPdb Ligand ID: 10024

Synonyms: AZ13721412
Compound class: Synthetic organic
Comment: MMV253 is the preclinical candidate for the triaminopyrimidines (TAPs), a novel class of antimalarial compounds identified from a phenotypic screen [1].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 87.03
Molecular weight 465.28
XLogP 3.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC1CN(CCN1C)c1cnc(nc1Nc1cc(n(n1)C)C)Nc1nc(C)c(c(c1)C1CC1)F
Isomeric SMILES C[C@@H]1CN(CCN1C)c1cnc(nc1Nc1cc(n(n1)C)C)Nc1nc(C)c(c(c1)C1CC1)F
InChI InChI=1S/C24H32FN9/c1-14-10-21(31-33(14)5)28-23-19(34-9-8-32(4)15(2)13-34)12-26-24(30-23)29-20-11-18(17-6-7-17)22(25)16(3)27-20/h10-12,15,17H,6-9,13H2,1-5H3,(H2,26,27,28,29,30,31)/t15-/m1/s1
InChI Key HKPQFVAUXAZCDY-OAHLLOKOSA-N
Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name
2-N-(4-cyclopropyl-5-fluoro-6-methylpyridin-2-yl)-5-[(3R)-3,4-dimethylpiperazin-1-yl]-4-N-(1,5-dimethylpyrazol-3-yl)pyrimidine-2,4-diamine
Synonyms
AZ13721412
Database Links
GtoPdb PubChem SID 375973213
PubChem CID 92045019
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