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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310297
CHEMBL3310297
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H16N2O2S

Additional synonyms for CHEMBL3310297 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=S(=O)(CCc1ccccc1)NNc2ccccc2
Standard InChI InChI=1S/C14H16N2O2S/c17-19(18,12-11-13-7-3-1-4-8-13)16-15-1 ...
Download InChI
Standard InChI Key XTISXBJGZAOWCH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310297

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
276.4 276.0932 2.18 6 58.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.26 1.26 2.69 2.32 2 19 0.8

Structural Alerts

There are 3 structural alerts for CHEMBL3310297. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XTISXBJGZAOWCH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310297



BindingDB 50046104
PubChem 4240303
SureChEMBL SCHEMBL20313456
ZINC ZINC000001882650

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