Structure

InChI Key PLYSCVSCYOQVRP-UHFFFAOYSA-N
Smile Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl
InChI
InChI=1S/C18H13ClFN3.ClH/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;/h2-9H,10H2,1H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14Cl2FN3
Molecular Weight 362.24
AlogP 4.32
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 30.18
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Pharmacology

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Nervous System Diseases 3 D009422 ClinicalTrials
Depressive Disorder 2 D003866 ClinicalTrials
Adenomatous Polyposis Coli 2 D011125 ClinicalTrials
Depressive Disorder, Major 2 D003865 ClinicalTrials
Dental Anxiety 2 D016854 ClinicalTrials
Bipolar Disorder 2 D001714 ClinicalTrials
Diabetes Mellitus, Type 2 1 D003924 ClinicalTrials
Tuberculosis 1 D014376 ClinicalTrials
Dermatitis, Atopic 1 D003876 ClinicalTrials
Pain 1 D010146 ClinicalTrials
Burns 1 D002056 ClinicalTrials
Status Epilepticus 1 D013226 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
17.63
Nervous system disorders
12.37
Injury, poisoning and procedural complications
10.5
Vascular disorders
7.62
Respiratory, thoracic and mediastinal disorders
7.33
Psychiatric disorders
7.26
Cardiac disorders
6.87
Investigations
5.22
Immune system disorders
4.88
Metabolism and nutrition disorders
3.44
Gastrointestinal disorders
3.4

Cross References

Resources Reference
ChEBI 6932
ChEMBL CHEMBL1200420
EPA CompTox DTXSID8047846
FDA SRS W7TTW573JJ
Guide to Pharmacology 3342
KEGG C07524
PDB 08J
PubChem 43032
SureChEMBL SCHEMBL41265
ZINC ZINC00001732