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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL166164
CHEMBL166164
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H16N2O3S

Additional synonyms for CHEMBL166164 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](NCS)C(=O)N1CCC[C@H]1C(=O)O
Standard InChI InChI=1S/C9H16N2O3S/c1-6(10-5-15)8(12)11-4-2-3-7(11)9(13)14/ ...
Download InChI
Standard InChI Key BXNQYLSIYOLODO-BQBZGAKWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL166164

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
232.3 232.0882 -0.07 4 69.64 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.15 - 1.24 -2.33 0 15 0.47

Structural Alerts

There are 8 structural alerts for CHEMBL166164. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BXNQYLSIYOLODO-BQBZGAKWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL166164



BindingDB 50281632
PubChem 44379187
ZINC ZINC000027893340

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