compound 20 [PMID: 35584373]   Click here for help

GtoPdb Ligand ID: 12118

Compound class: Synthetic organic
Comment: This compound is reported as a negative allosteric modulator (NAM) of ligand-gated α5-GABAA receptors that is orally bioavailable [1]. α5-selective inhibitors are being evaluated as a mechanism to restore normal neuronal activity and improve the cognitive deficit that's associated with schizophrenia.
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 5
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 110.98
Molecular weight 459.13
XLogP 2.82
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Fc1ccc(cc1)c1noc(c1COc1ccc2c(n1)CCN(C2)C(=O)CS(=O)(=O)C)C
Isomeric SMILES Cc1c(COc2nc3c(CN(CC3)C(=O)CS(=O)(=O)C)cc2)c(no1)c1ccc(F)cc1
InChI InChI=1S/C22H22FN3O5S/c1-14-18(22(25-31-14)15-3-6-17(23)7-4-15)12-30-20-8-5-16-11-26(10-9-19(16)24-20)21(27)13-32(2,28)29/h3-8H,9-13H2,1-2H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 472319240
PubChem CID 156705214
Search Google for chemical match using the InChIKey GTVLCHCOKLXHLY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GTVLCHCOKLXHLY
UniChem Compound Search for chemical match using the InChIKey GTVLCHCOKLXHLY-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GTVLCHCOKLXHLY-UHFFFAOYSA-N