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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1490706
CHEMBL1490706
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14N4O3S

Additional synonyms for CHEMBL1490706 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(c1)C(=O)NNC(=O)Cc2csc(N)n2
Standard InChI InChI=1S/C13H14N4O3S/c1-20-10-4-2-3-8(5-10)12(19)17-16-11(18 ...
Download InChI
Standard InChI Key KVBWKKSHXXPUSL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1490706

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
306.4 306.0787 0.74 4 106.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.35 3.64 .97 .97 2 21 0.72

Structural Alerts

There are 8 structural alerts for CHEMBL1490706. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KVBWKKSHXXPUSL-UHFFFAOYSA-N
PubChem SID: 24820684

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1490706



eMolecules 1271519
Mcule MCULE-6118322185
PubChem 777817
ZINC ZINC000000268838

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