7ACC2   Click here for help

GtoPdb Ligand ID: 8818

Synonyms: compound 19 [PMID: 24095010]
PDB Ligand
Compound class: Synthetic organic
Comment: 7ACC2 is a lead entity identified as an inhibitor of lactate transport (uptake) mediated by the monocarboxylate transporter 4 (MCT4, SLC16A3) [1]. It is hypothesised that inhibition of lactate flux in cancer cells will have a cytotoxic effect, by limiting their ability to fuel the TCA cycle.
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 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 70.75
Molecular weight 309.1
XLogP 4.61
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CN(c1ccc2c(c1)oc(=O)c(c2)C(=O)O)Cc1ccccc1
Isomeric SMILES CN(c1ccc2c(c1)oc(=O)c(c2)C(=O)O)Cc1ccccc1
InChI InChI=1S/C18H15NO4/c1-19(11-12-5-3-2-4-6-12)14-8-7-13-9-15(17(20)21)18(22)23-16(13)10-14/h2-10H,11H2,1H3,(H,20,21)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid
Synonyms Click here for help
compound 19 [PMID: 24095010]
Database Links Click here for help
ChEMBL Ligand CHEMBL2442509
GtoPdb PubChem SID 252827475
PubChem CID 72696735
Search Google for chemical match using the InChIKey XTKDQPFUOFAMRL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XTKDQPFUOFAMRL
UniChem Compound Search for chemical match using the InChIKey XTKDQPFUOFAMRL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XTKDQPFUOFAMRL-UHFFFAOYSA-N