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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1489970
CHEMBL1489970
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15ClN2O3S

Additional synonyms for CHEMBL1489970 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)C(=O)NC(=S)Nc1ccc(Cl)c(c1)C(=O)O
Standard InChI InChI=1S/C13H15ClN2O3S/c1-13(2,3)11(19)16-12(20)15-7-4-5-9(1 ...
Download InChI
Standard InChI Key VUHKCUZAPQAPTH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1489970

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
314.8 314.0492 2.9 2 78.43 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.76 - 2.81 -.33 1 20 0.73

Structural Alerts

There are 5 structural alerts for CHEMBL1489970. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VUHKCUZAPQAPTH-UHFFFAOYSA-N
PubChem SID: 24787600

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1489970



eMolecules 1564286
Mcule MCULE-2784748139
MolPort MolPort-001-000-536
PubChem 890620
ZINC ZINC000004679828

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