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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL142028
CHEMBL142028
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H19NOS

Additional synonyms for CHEMBL142028 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCCC(Oc1cccc2ccccc12)c3ccsc3
Standard InChI InChI=1S/C18H19NOS/c1-19-11-9-17(15-10-12-21-13-15)20-18-8-4 ...
Download InChI
Standard InChI Key GMHDOCXPDYDKOR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL142028

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
297.4 297.1187 3.66 6 49.5 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.12 3.82 1.25 3 21 0.76

Structural Alerts

There are no structural alerts for CHEMBL142028

Compound Cross References

ChemSpider ChemSpider:GMHDOCXPDYDKOR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL142028



BindingDB 50136683
IBM Patent System 34E3BF482326CE15012887B99EA9BC96
Nikkaji J2.038.378J J745.763D
PubChem 11855337
PubChem: Thomson Pharma 17168080
SureChEMBL SCHEMBL3967638

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