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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1494353
CHEMBL1494353
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H13N3O4S

Additional synonyms for CHEMBL1494353 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C(=O)NNC(=S)NC(=O)c2occc2
Standard InChI InChI=1S/C14H13N3O4S/c1-20-10-6-4-9(5-7-10)12(18)16-17-14(22 ...
Download InChI
Standard InChI Key FRUXRPWKBWGSKB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1494353

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
319.3 319.0627 1.24 3 92.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.95 - 2.04 1.75 2 22 0.58

Structural Alerts

There are 12 structural alerts for CHEMBL1494353. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FRUXRPWKBWGSKB-UHFFFAOYSA-N
PubChem SID: 17403231

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1494353



BindingDB 57326
ChEBI 116429
eMolecules 1343166
LINCS LSM-27883
Mcule MCULE-3772778100
MolPort MolPort-001-890-699
PubChem 1933034
SureChEMBL SCHEMBL19294486
ZINC ZINC000002316436

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