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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL298827
CHEMBL298827
Compound Name (S)-THIORPHAN
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H15NO3S

Additional synonyms for CHEMBL298827 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CNC(=O)[C@@H](CS)Cc1ccccc1
Standard InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3 ...
Download InChI
Standard InChI Key LJJKNPQAGWVLDQ-SNVBAGLBSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL298827

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
253.3 253.0773 0.98 6 66.4 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.48 - 1.15 -2.47 1 17 0.66

Structural Alerts

There are 7 structural alerts for CHEMBL298827. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LJJKNPQAGWVLDQ-SNVBAGLBSA-N
PubChem SID: 11111898 SID: 11112848

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL298827



BindingDB 50024102
DrugBank DB08626
Guide to Pharmacology 5278
IBM Patent System D3447CC740B6CBAC848B669419C4F916
Nikkaji J245.596J
PDBe TIO
PubChem 4369380
SureChEMBL SCHEMBL49662
ZINC ZINC000003872336

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