ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127509
CHEMBL127509
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H23NO3S

Additional synonyms for CHEMBL127509 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)Sc1cc(OC)c(CCNO)cc1OC
Standard InChI InChI=1S/C14H23NO3S/c1-5-10(2)19-14-9-12(17-3)11(6-7-15-16)8 ...
Download InChI
Standard InChI Key BUKIXGXYEUJJHQ-UHFFFAOYSA-N

Structural Alerts

There are 4 structural alerts for CHEMBL127509. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL127509

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
285.4 285.1399 3.18 8 76.02 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.53 5.36 3.6 3.6 1 19 0.57

Compound Cross References

ChemSpider ChemSpider:BUKIXGXYEUJJHQ-UHFFFAOYSA-N
Wikipedia HOT-17

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127509



PubChem 44350007

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