Structure

InChI Key RMEDXOLNCUSCGS-UHFFFAOYSA-N
Smile O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChI
InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22FN3O2
Molecular Weight 379.44
AlogP 3.68
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 58.1
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST D2-like dopamine receptor antagonist PubMed Wikipedia

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Postoperative Nausea and Vomiting 4 D020250 ClinicalTrials
Pain 3 D010146 ClinicalTrials

Cross References

Resources Reference
ChEBI 4717
ChEMBL CHEMBL1108
DrugBank DB00450
DrugCentral 966
EPA CompTox DTXSID6022973
FDA SRS O9U0F09D5X
Human Metabolome Database HMDB0014593
Guide to Pharmacology 7172
PDB USS
PharmGKB PA449422
SureChEMBL SCHEMBL41426
ZINC ZINC000019796080