Structure

InChI Key ZIIJJOPLRSCQNX-UHFFFAOYSA-N
Smile CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl
InChI
InChI=1S/C21H23ClFN3O.2ClH/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23;;/h5-10,13H,3-4,11-12,14H2,1-2H3;2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25Cl3FN3O
Molecular Weight 460.81
AlogP 4.0
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 35.91
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Action Mechanism of Action Reference
POSITIVE ALLOSTERIC MODULATOR GABA-A receptor; anion channel positive allosteric modulator PubMed Wikipedia

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Psychiatric disorders
23.15
Nervous system disorders
19.9
Injury, poisoning and procedural complications
14.04
General disorders and administration site conditions
13.91
Gastrointestinal disorders
4.03
Skin and subcutaneous tissue disorders
2.86
Musculoskeletal and connective tissue disorders
2.73
Product issues
2.6
Eye disorders
2.08

Cross References

Resources Reference
ChEBI 5129
ChEMBL CHEMBL3989724
EPA CompTox DTXSID3025334
FDA SRS 756RDM536M
PubChem 14434
SureChEMBL SCHEMBL29792