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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1492714
CHEMBL1492714
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H12BrN3O3

Additional synonyms for CHEMBL1492714 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc(NC(=O)CN2N=C(C=CC2=O)c3occc3)cc1
Standard InChI InChI=1S/C16H12BrN3O3/c17-11-3-5-12(6-4-11)18-15(21)10-20-16 ...
Download InChI
Standard InChI Key XKMYIJQYWDMUCN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1492714

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
374.2 373.0062 2.9 4 77.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.7 - 1.54 1.54 3 23 0.76

Structural Alerts

There are 4 structural alerts for CHEMBL1492714. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XKMYIJQYWDMUCN-UHFFFAOYSA-N
PubChem SID: 49823079

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1492714



eMolecules 4737066
Mcule MCULE-3444387949
MolPort MolPort-002-664-794
PubChem 7659444
ZINC ZINC000005387869

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