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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL179241
CHEMBL179241
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H30O2S

Additional synonyms for CHEMBL179241 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCC[C@@]1(C)SC(=O)C(CC=C)(CC=C)C1=O
Standard InChI InChI=1S/C19H30O2S/c1-5-8-9-10-11-12-15-18(4)16(20)19(13-6-2 ...
Download InChI
Standard InChI Key AGBIARLSXFYGHC-GOSISDBHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL179241

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
322.5 322.1967 6.16 11 59.44 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 2 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 7.11 7.11 0 22 0.26

Structural Alerts

There are 14 structural alerts for CHEMBL179241. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AGBIARLSXFYGHC-GOSISDBHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL179241



BindingDB 50403044
IBM Patent System DB0AF688963FFDC4BF528A466DB2C585
PubChem 11529878
PubChem: Thomson Pharma 16631923
SureChEMBL SCHEMBL13852342
ZINC ZINC000043450671

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