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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL277498
CHEMBL277498
Compound Name NIPECOTIC ACID
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H11NO2

Additional synonyms for CHEMBL277498 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C1CCCNC1
Standard InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)
Standard InChI Key XJLSEXAGTJCILF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL277498

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 -2.68 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
3.88 11.14 .04 -2.46 0 9 0.41

Structural Alerts

There are no structural alerts for CHEMBL277498

Compound Cross References

ChemSpider ChemSpider:XJLSEXAGTJCILF-UHFFFAOYSA-N
PubChem SID: 50104354 SID: 8139863 SID: 90340647
Wikipedia Nipecotic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL277498



ACToR 498-95-3
BindingDB 50003624
Brenda 44587
ChEBI 116931
eMolecules 488641
Guide to Pharmacology 4564
IBM Patent System 957ECCC67458F89E6905C7868EBF3226
LINCS LSM-6517
Mcule MCULE-3189529983
MolPort MolPort-000-141-415
Nikkaji J11.815J
PubChem 4498
PubChem: Thomson Pharma 15170656
SureChEMBL SCHEMBL85677

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