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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL178954
CHEMBL178954
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H20N2O3S

Additional synonyms for CHEMBL178954 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCOc1cccc2c1ccn2S(=O)(=O)c3ccccc3
Standard InChI InChI=1S/C18H20N2O3S/c1-19(2)13-14-23-18-10-6-9-17-16(18)11- ...
Download InChI
Standard InChI Key ZKJNMJJJXULAKO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL178954

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
344.4 344.1195 2.82 6 51.54 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.64 2.86 1.6 3 24 0.69

Structural Alerts

There are no structural alerts for CHEMBL178954

Compound Cross References

ChemSpider ChemSpider:ZKJNMJJJXULAKO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL178954



BindingDB 50161477
IBM Patent System 26D11E081D58A9187333C36A9DA598EE
PubChem 9967991
PubChem: Thomson Pharma 14945043
SureChEMBL SCHEMBL3320088
ZINC ZINC000000003464

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