MMV008138   Click here for help

GtoPdb Ligand ID: 10229

Synonyms: GNF-Pf-4188 | TCMDC-125815
Antimalarial Ligand
Compound class: Synthetic organic
Comment: MMV008138 is a compound with antimalarial activity that was chosen as one of the chemotypes to be included in the MMV Malaria Box [2-3].
The 1R,3S enantiomer, represented by PubChem CID 987146, has the highest antimalarial potency [4-5].

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 3
Rotatable bonds 2
Topological polar surface area 65.12
Molecular weight 360.04
XLogP 4.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(c(c1)Cl)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
Isomeric SMILES Clc1ccc(c(c1)Cl)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
InChI InChI=1S/C18H14Cl2N2O2/c19-9-5-6-11(13(20)7-9)16-17-12(8-15(22-16)18(23)24)10-3-1-2-4-14(10)21-17/h1-7,15-16,21-22H,8H2,(H,23,24)
InChI Key ZJDRIKAAFJMYGX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[5,4-b]indole-3-carboxylic acid
Synonyms Click here for help
GNF-Pf-4188 | TCMDC-125815
Database Links Click here for help
CAS Registry No. 1217513-24-0 (source: Scifinder)
ChEMBL Ligand CHEMBL527593
GtoPdb PubChem SID 381744911
PubChem CID 2829106
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