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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1161449
CHEMBL1161449
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H12N2O5S

Additional synonyms for CHEMBL1161449 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OCC1=C(N2C(SC1)C(N)C2=O)C(=O)O
Standard InChI InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7( ...
Download InChI
Standard InChI Key HSHGZXNAXBPPDL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1161449

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
272.3 272.0467 -3.75 4 135.23 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.59 4.88 -1.87 -5.55 0 18 0.4

Structural Alerts

There are 5 structural alerts for CHEMBL1161449. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HSHGZXNAXBPPDL-UHFFFAOYSA-N
PubChem SID: 124882398
Wikipedia 7-ACA

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1161449



eMolecules 883986 26800565
IBM Patent System 81E43D9F0A4B8CB22F0B7F9C50D9F522
Mcule MCULE-5850279261
MolPort MolPort-001-888-168
Nikkaji J1.103.171D
PubChem 13729
PubChem: Thomson Pharma 14750586
SureChEMBL SCHEMBL7514855

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