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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1890994
CHEMBL1890994
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H9FN2O2S

Additional synonyms for CHEMBL1890994 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23
Standard InChI InChI=1S/C13H9FN2O2S/c14-10-5-7-11(8-6-10)19(17,18)16-9-15-1 ...
Download InChI
Standard InChI Key MCVDOHRUKGRVJP-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1890994

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
276.3 276.0369 2.41 2 51.96 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .24 2.43 2.43 3 19 0.72

Structural Alerts

There are no structural alerts for CHEMBL1890994

Compound Cross References

ChemSpider ChemSpider:MCVDOHRUKGRVJP-UHFFFAOYSA-N
PubChem SID: 47202140

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1890994



BindingDB 50447072
eMolecules 2016646
Mcule MCULE-2235851645
MolPort MolPort-001-508-234
Nikkaji J3.367.245D
PubChem 684711
ZINC ZINC000000051402

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