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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2420391
CHEMBL2420391
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H12BrNO3S2

Additional synonyms for CHEMBL2420391 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1ccsc1NC(=O)CSc2ccc(Br)cc2
Standard InChI InChI=1S/C14H12BrNO3S2/c1-19-14(18)11-6-7-20-13(11)16-12(17) ...
Download InChI
Standard InChI Key PONBBVONKOVCEC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2420391

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
386.3 384.9442 4.03 5 55.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.6 - 4.41 4.41 2 21 0.62

Structural Alerts

There are 3 structural alerts for CHEMBL2420391. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PONBBVONKOVCEC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2420391



BindingDB 50439366
IBM Patent System AA28E4F109A9241AC69F605EE9FF8446
PubChem 25117223
PubChem: Thomson Pharma 56441411
SureChEMBL SCHEMBL4753019
ZINC ZINC000096283148

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