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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2420394
CHEMBL2420394
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H14Br2N2O3S

Additional synonyms for CHEMBL2420394 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1cc(Br)cc(Br)c1NC(=O)CCSc2ccccn2
Standard InChI InChI=1S/C16H14Br2N2O3S/c1-23-16(22)11-8-10(17)9-12(18)15(11 ...
Download InChI
Standard InChI Key OGZOCCHVNSXEQO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2420394

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
474.2 471.9092 4.51 6 68.29 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.97 2.86 3.57 3.57 2 24 0.49

Structural Alerts

There are 3 structural alerts for CHEMBL2420394. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OGZOCCHVNSXEQO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2420394



BindingDB 50439363
IBM Patent System 7A27D13C4BB47F27732201A71CB5FCC2
PubChem 24991112
PubChem: Thomson Pharma 56333063
SureChEMBL SCHEMBL4736542
ZINC ZINC000096283145

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