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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1489987
CHEMBL1489987
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14ClN3O3S

Additional synonyms for CHEMBL1489987 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOCc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1
Standard InChI InChI=1S/C13H14ClN3O3S/c1-3-20-7-11-16-17-13(21-11)15-12(18) ...
Download InChI
Standard InChI Key HOIIMWKCKUZIGI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1489987

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
327.8 327.0444 2.99 6 73.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.44 - 3.05 3.03 2 21 0.88

Structural Alerts

There are no structural alerts for CHEMBL1489987

Compound Cross References

ChemSpider ChemSpider:HOIIMWKCKUZIGI-UHFFFAOYSA-N
PubChem SID: 17388088

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1489987



PubChem 3158224

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