ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45305
CHEMBL45305
Compound Name BEFIRADOL
ChEMBL Synonyms NLX-112 | F13640 | Befiradol
Max Phase 2
Trade Names
Molecular Formula C20H22ClF2N3O

Additional synonyms for CHEMBL45305 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(CNCC2(F)CCN(CC2)C(=O)c3ccc(F)c(Cl)c3)nc1
Standard InChI InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23) ...
Download InChI
Standard InChI Key PKZXLMVXBZICTF-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL45305

Molecule Features

CHEMBL45305 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Serotonin 1a (5-HT1a) receptor agonist Serotonin 1a (5-HT1a) receptor PubMed

Clinical Data

ClinicalTrials.gov BEFIRADOL
The Cochrane Collaboration BEFIRADOL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
393.9 393.1419 3.92 5 45.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.01 1.67 1.08 2 27 0.84

Structural Alerts

There are no structural alerts for CHEMBL45305

Compound Cross References

ChemSpider ChemSpider:PKZXLMVXBZICTF-UHFFFAOYSA-N
Wikipedia Befiradol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45305



BindingDB 50328639
FDA SRS RAT9OHA1YH
Guide to Pharmacology 3925
IBM Patent System 1FA815AAB050006E8B4105232C7C931C
Nikkaji J1.109.842H
PubChem 9865384
PubChem: Thomson Pharma 14830131
SureChEMBL SCHEMBL678174

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/PKZXLMVXBZICTF-UHFFFAOYSA-N spacer
spacer