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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3128208
CHEMBL3128208
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H6BrNO2

Additional synonyms for CHEMBL3128208 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(Br)c2NC(=O)C(=O)c2c1
Standard InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H, ...
Download InChI
Standard InChI Key NPDJRIGMWAQKTQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3128208

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
240.1 238.9582 1.89 0 46.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.7 - 2.61 2.58 1 13 0.7

Structural Alerts

There are 5 structural alerts for CHEMBL3128208. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NPDJRIGMWAQKTQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3128208



ACToR 108938-16-5
BindingDB 50448790
eMolecules 829914
EPA CompTox Dashboard DTXSID20346371
IBM Patent System EEB4C9FB71C70D699583A56B3EEB814C
Mcule MCULE-1134476907
MolPort MolPort-000-150-441
PDBe 2AK
PubChem 611621
PubChem: Thomson Pharma 16010229
SureChEMBL SCHEMBL10679123
ZINC ZINC000002977810

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