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 drug-like 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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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)
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
Search Google for chemical match using the InChIKey ZJDRIKAAFJMYGX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZJDRIKAAFJMYGX
UniChem Compound Search for chemical match using the InChIKey ZJDRIKAAFJMYGX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZJDRIKAAFJMYGX-UHFFFAOYSA-N