Structure

InChI Key NYVVVBWEVRSKIU-UHFFFAOYSA-N
Smile Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
InChI
InChI=1S/C19H21N3O.C4H6O6/c1-13-5-8-15(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/h5-10,12H,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
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 37.61
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Pharmacology

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Obesity 1 D009765 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Psychiatric disorders
28.17
Nervous system disorders
18.76
General disorders and administration site conditions
14.05
Injury, poisoning and procedural complications
11.1
Cardiac disorders
3.63
Gastrointestinal disorders
3.03
Respiratory, thoracic and mediastinal disorders
2.88
Vascular disorders
2.53
Musculoskeletal and connective tissue disorders
2.27
Investigations
2.15

Cross References

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