Structure

InChI Key VXRDAMSNTXUHFX-UHFFFAOYSA-N
Smiles Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
InChI
InChI=1S/2C19H21N3O.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H48N6O8
Molecular Weight 764.88
AlogP 3.25
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 37.61
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Pharmacology

Mechanism of Action Action Reference
GABA A receptor alpha-1/beta-1/gamma-2 positive allosteric modulator POSITIVE ALLOSTERIC MODULATOR FDA

Target Conservation

Protein: GABA A receptor alpha-1/beta-1/gamma-2

Description: Gamma-aminobutyric acid receptor subunit alpha-1

Organism : Homo sapiens

P14867 ENSG00000022355
Protein: GABA A receptor alpha-1/beta-1/gamma-2

Description: Gamma-aminobutyric acid receptor subunit beta-1

Organism : Homo sapiens

P18505 ENSG00000163288
Protein: GABA A receptor alpha-1/beta-1/gamma-2

Description: Gamma-aminobutyric acid receptor subunit gamma-2

Organism : Homo sapiens

P18507 ENSG00000113327

Cross References

Resources Reference
ChEBI 10125
ChEMBL CHEMBL3989820
FDA SRS WY6W63843K
Guide to Pharmacology 4348
KEGG C07219
PubChem 441338
SureChEMBL SCHEMBL208621
ZINC ZINC00003876