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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1161508
CHEMBL1161508
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H7NO2

Additional synonyms for CHEMBL1161508 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C1CCC=N1
Standard InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)
Standard InChI Key DWAKNKKXGALPNW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1161508

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
113.1 113.0477 -0.05 1 49.66 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.35 7.66 -.69 -3.32 0 8 0.52

Structural Alerts

There are no structural alerts for CHEMBL1161508

Compound Cross References

ChemSpider ChemSpider:DWAKNKKXGALPNW-UHFFFAOYSA-N
Wikipedia 1-Pyrroline-5-carboxylic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1161508



ACToR 2906-39-0
Brenda 50210 10887 45501 1961
ChEBI 1372
Human Metabolome Database HMDB0001301
IBM Patent System C35F2E8236410A3153418939D0F03148
KEGG Ligand C04322
Metabolights MTBLC1372
Nikkaji J426.575K
PubChem 1196
SureChEMBL SCHEMBL50356

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