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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2420392
CHEMBL2420392
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14BrNO3S2

Additional synonyms for CHEMBL2420392 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1ccsc1NC(=O)CCSc2ccc(Br)cc2
Standard InChI InChI=1S/C15H14BrNO3S2/c1-20-15(19)12-6-8-22-14(12)17-13(18) ...
Download InChI
Standard InChI Key LQVTWUNQOKWPHZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2420392

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
400.3 398.9598 4.42 6 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
13.57 - 4.62 4.62 2 22 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL2420392. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LQVTWUNQOKWPHZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2420392



BindingDB 50439365
IBM Patent System C60097F0DC691021EACE6CB49EEE46D9
PubChem 25113827
PubChem: Thomson Pharma 56437873
SureChEMBL SCHEMBL4749278
ZINC ZINC000096283147

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