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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL34095
CHEMBL34095
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H20BrNO2

Additional synonyms for CHEMBL34095 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc2[C@H](CN(CC=C)CCc2c(Br)c1O)c3ccccc3
Standard InChI InChI=1S/C19H20BrNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18( ...
Download InChI
Standard InChI Key KKZGFVAZUKHFAC-MRXNPFEDSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL34095

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
374.3 373.0677 4.04 3 43.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.66 6.58 4.05 3.94 2 23 0.63

Structural Alerts

There are 7 structural alerts for CHEMBL34095. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KKZGFVAZUKHFAC-MRXNPFEDSA-N
PubChem SID: 26755662 SID: 90340657
Wikipedia 6-Br-APB

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL34095



BindingDB 50004921
ChEBI 93064
LINCS LSM-3355
Nikkaji J482.836D
PubChem 10452020
PubChem: Thomson Pharma 15473578
SureChEMBL SCHEMBL5945668
ZINC ZINC000002530683

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