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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL28338
CHEMBL28338
Compound Name
ChEMBL Synonyms A-86929
Max Phase 0
Trade Names
Molecular Formula C18H21NO2S

Additional synonyms for CHEMBL28338 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1cc2[C@H]3[C@@H](CCc4cc(O)c(O)cc34)NCc2s1
Standard InChI InChI=1S/C18H21NO2S/c1-2-3-11-7-13-17(22-11)9-19-14-5-4-10-6 ...
Download InChI
Standard InChI Key REHAKLRYABHSQJ-KDOFPFPSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL28338

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
315.4 315.1293 3.66 2 52.49 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.95 8.45 3.59 2.51 2 22 0.74

Structural Alerts

There are 2 structural alerts for CHEMBL28338. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:REHAKLRYABHSQJ-KDOFPFPSSA-N
Wikipedia A-86929

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL28338



ACToR 173934-91-3
BindingDB 50033114
FDA SRS S3ZIH99X6E
Nikkaji J693.925B
PubChem 9841398
PubChem: Thomson Pharma 15444971
SureChEMBL SCHEMBL7006242
ZINC ZINC000000019656

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