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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12839
CHEMBL12839
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14N2O3S

Additional synonyms for CHEMBL12839 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)c1ccc2N=C3SC(=CN3C(=O)c2c1)C(=O)O
Standard InChI InChI=1S/C15H14N2O3S/c1-3-8(2)9-4-5-11-10(6-9)13(18)17-7-12( ...
Download InChI
Standard InChI Key SHWNBXQGNQWYAJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12839

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
302.4 302.0725 3.12 3 71.67 ACID


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
4.73 - 2.91 .28 3 21 0.81

Structural Alerts

There are no structural alerts for CHEMBL12839

Compound Cross References

ChemSpider ChemSpider:SHWNBXQGNQWYAJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12839



PubChem 15569313
SureChEMBL SCHEMBL11018038

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