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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2052008
CHEMBL2052008
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H19NO3S

Additional synonyms for CHEMBL2052008 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O
Standard InChI InChI=1S/C14H19NO3S/c1-9(11-6-4-3-5-7-11)12(8-19)13(16)15-10 ...
Download InChI
Standard InChI Key ABBSOQIXYPZCKO-JBLDHEPKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2052008

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
281.4 281.1086 1.93 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
3.53 - 1.86 -1.75 1 19 0.7

Structural Alerts

There are 7 structural alerts for CHEMBL2052008. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ABBSOQIXYPZCKO-JBLDHEPKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2052008



BindingDB 50407297
Nikkaji J587.554D
PubChem 10379000
PubChem: Thomson Pharma 15393747
ZINC ZINC000003814200

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