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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1573863
CHEMBL1573863
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14N2O3S

Additional synonyms for CHEMBL1573863 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)CC1SC(=O)NC1=Nc2ccc(C)cc2
Standard InChI InChI=1S/C13H14N2O3S/c1-8-3-5-9(6-4-8)14-12-10(7-11(16)18-2) ...
Download InChI
Standard InChI Key NJXRGDXDKUBOIX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1573863

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
278.3 278.0725 2.46 4 93.06 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
8.37 .94 2.81 2.77 1 19 0.85

Structural Alerts

There are 3 structural alerts for CHEMBL1573863. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NJXRGDXDKUBOIX-UHFFFAOYSA-N
PubChem SID: 4250847

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1573863



eMolecules 26511840
Mcule MCULE-8121037854
MolPort MolPort-002-353-553 MolPort-000-436-861
PubChem 3244605

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