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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL44984
CHEMBL44984
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H19NO3S

Additional synonyms for CHEMBL44984 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCC23[C@H]4Oc5c(O)ccc(CC1[C@]2(S)C=C[C@@H]4O)c35
Standard InChI InChI=1S/C17H19NO3S/c1-18-7-6-16-13-9-2-3-10(19)14(13)21-15( ...
Download InChI
Standard InChI Key RRTNNKAMIQBWLV-ABHTWIJBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL44984

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
317.4 317.1086 1.25 0 52.93 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.23 7.18 1.47 1.28 1 22 0.5

Structural Alerts

There are 7 structural alerts for CHEMBL44984. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RRTNNKAMIQBWLV-ABHTWIJBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL44984



PubChem 44290279

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