BEFIRADOL

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Synonyms
Status
Molecule Category Free-form
UNII RAT9OHA1YH

Structure

InChI Key PKZXLMVXBZICTF-UHFFFAOYSA-N
Smiles Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChI
InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22ClF2N3O
Molecular Weight 393.87
AlogP 3.92
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 45.23
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Serotonin 1a (5-HT1a) receptor agonist AGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
23.44-25.7 - - 0.8511-0.8511 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
23.44 - - - -
Rattus norvegicus
- - - 0.8511 -
Sus scrofa
- - - 0.33-1.1 -

Target Conservation

Protein: Serotonin 1a (5-HT1a) receptor
Description: 5-hydroxytryptamine receptor 1A
Organism : Homo sapiens
P08908 ENSG00000178394

Cross References

Resources Reference
ChEMBL CHEMBL45305
FDA SRS RAT9OHA1YH
Guide to Pharmacology 3925
PubChem 9865384
SureChEMBL SCHEMBL678174
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