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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2420390
CHEMBL2420390
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H13NO3S2

Additional synonyms for CHEMBL2420390 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1ccsc1NC(=O)CSc2ccccc2
Standard InChI InChI=1S/C14H13NO3S2/c1-18-14(17)11-7-8-19-13(11)15-12(16)9- ...
Download InChI
Standard InChI Key CBWXRQLBGNFJHM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2420390

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
307.4 307.0337 3.27 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
12.67 - 3.52 3.52 2 20 0.68

Structural Alerts

There are 1 structural alerts for CHEMBL2420390. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CBWXRQLBGNFJHM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2420390



BindingDB 50439367
eMolecules 5566204
IBM Patent System 4B2D2DA002DAC1E6EB36F922237294EA
Mcule MCULE-7077646489
MolPort MolPort-003-131-759
PubChem 7254734
PubChem: Thomson Pharma 56441186
SureChEMBL SCHEMBL4752214
ZINC ZINC000004496672

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