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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1970289
CHEMBL1970289
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H14N2O2S

Additional synonyms for CHEMBL1970289 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=NNC(=O)C(=C2)Cc3cccs3
Standard InChI InChI=1S/C16H14N2O2S/c1-20-13-6-4-11(5-7-13)15-10-12(16(19)1 ...
Download InChI
Standard InChI Key GQXHSRUPIKGHNA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1970289

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
298.4 298.0776 3.1 4 54.98 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.87 - 2.91 2.91 3 21 0.8

Structural Alerts

There are 1 structural alerts for CHEMBL1970289. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GQXHSRUPIKGHNA-UHFFFAOYSA-N
PubChem SID: 494205

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1970289



PubChem 363655
ZINC ZINC000008656074

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