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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL279998
CHEMBL279998
Compound Name ISONIPECOTIC ACID
ChEMBL Synonyms Piperidine-4-Carboxylic Acid | Isonipecotic Acid
Max Phase 0
Trade Names
Molecular Formula C6H11NO2

Additional synonyms for CHEMBL279998 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C1CCNCC1
Standard InChI InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)
Standard InChI Key SRJOCJYGOFTFLH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL279998

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
129.2 129.079 -2.82 1 49.33 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.04 10.85 -.15 -2.65 0 9 0.4

Structural Alerts

There are no structural alerts for CHEMBL279998

Compound Cross References

ChemSpider ChemSpider:SRJOCJYGOFTFLH-UHFFFAOYSA-N
PubChem SID: 11111343 SID: 50105710 SID: 85231096 SID: 90341183
Wikipedia Isonipecotic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL279998



ACToR 498-94-2
BindingDB 50000106
Brenda 149569
eMolecules 531016
EPA CompTox Dashboard DTXSID9060100
FDA SRS M5TZP1RWIE
Guide to Pharmacology 4227
IBM Patent System 540ACD8B36CE8E84C8CA48BD001CDB46
Mcule MCULE-7477545245
MolPort MolPort-000-145-904
Nikkaji J6.113A
PDBe MN1
PubChem 6931652 3773
PubChem: Thomson Pharma 15114452
SureChEMBL SCHEMBL104297
ZINC ZINC000000156973

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