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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL25613
CHEMBL25613
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H13NO4S

Additional synonyms for CHEMBL25613 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C(=O)O
Standard InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9 ...
Download InChI
Standard InChI Key DJIMYYWAZIOWRD-JCGDXUMPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL25613

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
231.3 231.0565 -0.26 2 77.84 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.44 - 2.8 -.93 0 15 0.64

Structural Alerts

There are 3 structural alerts for CHEMBL25613. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DJIMYYWAZIOWRD-JCGDXUMPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL25613



BindingDB 50140672
IBM Patent System CBE9F3C0283EB06749AFA3ED477885A3
Nikkaji J1.367.578C
PubChem 15535828
SureChEMBL SCHEMBL10734289
ZINC ZINC000028096014

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