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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45305
CHEMBL45305
Compound Name BEFIRADOL
ChEMBL Synonyms Befiradol
Max Phase 0
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

Structural Alerts

There are no structural alerts for CHEMBL45305

Alternate Forms of Compound in ChEMBL


CHEMBL45305

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 3.08 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 0.85

Compound Cross References

ChemSpider ChemSpider:PKZXLMVXBZICTF-UHFFFAOYSA-N
Wikipedia Befiradol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45305



BindinDB 50328639
FDA SRS RAT9OHA1YH
Guide to Pharmacology 3925
IBM Patent System 1FA815AAB050006E8B4105232C7C931C
IBM Patents US7547700 US20040116705 US6020345 US7208603 US20060241141 US20060100244
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
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