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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL304858
CHEMBL304858
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H27BrFNO2

Additional synonyms for CHEMBL304858 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)CC=C
Standard InChI InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13 ...
Download InChI
Standard InChI Key CMYCCJYVZIMDFU-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL304858

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
448.4 447.1209 6.48 12 29.54 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.88 6.07 4.58 2 28 0.21

Structural Alerts

There are 11 structural alerts for CHEMBL304858. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CMYCCJYVZIMDFU-UHFFFAOYSA-N
PubChem SID: 124893195 SID: 29217636

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL304858



ACToR 161582-11-2 189197-69-1
BindingDB 50128065
Brenda 57579 33862 194293 13516
ChEBI 101064
DrugBank DB02016
eMolecules 1985246
Guide to Pharmacology 6710
IBM Patent System D75E634E80F268AED5672B8165470763
MolPort MolPort-006-168-110
Nikkaji J825.077D
PDBe R71
PubChem 1949
PubChem: Thomson Pharma 14784042
SureChEMBL SCHEMBL3674881
ZINC ZINC000002563947

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