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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL279998
CHEMBL279998
Compound Name ISONIPECOTIC ACID
ChEMBL Synonyms Isonipecotic Acid | Piperidine-4-Carboxylic 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

Structural Alerts

There are no structural alerts for CHEMBL279998

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

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
BindinDB 50000106
eMolecules 531016
FDA SRS M5TZP1RWIE
Guide to Pharmacology 4227
IBM Patent System 540ACD8B36CE8E84C8CA48BD001CDB46
IBM Patents WO2000039125A1 US7265140 US20050215675 US5235008 US20090089329 US20060128685 US20100047225 WO2001062775A2 EP0705817A1 US7144856 WO2002055512A1 WO2006135721A1 US20070275397 US20030186926 EP1896409A1 US20050250681 US20050074411 US20060149066 WO2010104933A1 WO2007050741A2 US20010039286 US6469065 US5763438 US20040086871 US5714609 US20060094707 WO1996006609A1 US7098202 US4801613 EP2147925A1 WO2005035495A2 US6977264 US20060204457 WO2010142628A1 US20020052417 US20100120755 US4623685 EP0213450A2 EP1697375A2 WO1998006705A1 US20080189877 US20070232559 US5852011 EP1414443A1 EP0979240A1 US6248755 US6218365 US20030216435 US20100064450 US20040087033 US5968923 US20030232344 US20060063807 US20070197550 US20080058293 WO2004017989A1 US7427496 EP2001478A1 US20020182652 US5986094 WO2008070692A2 US6001815 EP1052992A1 EP0758341B1 US20060240481 WO2000073796A2 US6863698 US20040102450 EP0932618B1 US4369184 US4711890 US7662780 EP1192133A1 WO2002083134A1 US20060234940 US20070224540 WO2010091824A1 US20020127577 US20040254178 EP1384504A2 EP0788512B1 US6521656 US20070072193 US6867203 EP1919907A2 US5350758 EP1377293A1 US5977142 WO2000051608A1 US6755872 US6756385 EP0863893A1 US20090054450 US20100173889 WO2003026663A1 US7153933 WO2004065407A2 US6623532 EP1417190B1 WO2004093807A2
Mcule MCULE-7477545245
MolPort MolPort-000-145-904
Nikkaji J6.113A
PDBe MN1
PubChem 6931652 3773
PubChem: Thomson Pharma 15114452
SureChEMBL SCHEMBL104297
ZINC ZINC00156973

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