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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1970533
CHEMBL1970533
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H18N2O3S

Additional synonyms for CHEMBL1970533 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CCCC1SCC2NC(=O)NC12)C(=O)O
Standard InChI InChI=1S/C11H18N2O3S/c1-6(10(14)15)3-2-4-8-9-7(5-17-8)12-11( ...
Download InChI
Standard InChI Key UBBSLIBPXCFHDN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1970533

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
258.3 258.1038 1.04 5 78.43 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.78 - 1.22 -1.38 0 17 0.64

Structural Alerts

There are 3 structural alerts for CHEMBL1970533. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UBBSLIBPXCFHDN-UHFFFAOYSA-N
PubChem SID: 428899

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1970533



ACToR 30868-27-0
IBM Patent System B952D5812DA65611E5DA5EF0AA0B1ACE
Nikkaji J175.444K
PubChem 193131

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