Details of the Drug

General Information of Drug (ID: DMO1ZHE)

Drug Name
isonipecotic acid
Synonyms
Isonipecotic acid; Piperidine-4-carboxylic acid; 498-94-2; 4-Piperidinecarboxylic acid; 4-Carboxypiperidine; Hexahydroisonicotinic acid; h-inp-oh; dl-isopipecolinic acid; Isonicotinic acid, hexahydro-; Acide isonipecotique; 4-Hexahydroisonicotinic acid; NSC 61049; UNII-M5TZP1RWIE; iso-nipecotic acid; Acide isonipecotique [French]; Acide piperidine-carboxylique-4; M5TZP1RWIE; EINECS 207-872-3; BRN 0112553; 4-Piperidine carboxylic acid; Acide piperidine-carboxylique-4 [French]; CHEMBL279998; SRJOCJYGOFTFLH-UHFFFAOYSA-N
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 129.16
Logarithm of the Partition Coefficient (xlogp) -3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C6H11NO2
IUPAC Name
piperidine-4-carboxylic acid
Canonical SMILES
C1CNCCC1C(=O)O
InChI
InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)
InChIKey
SRJOCJYGOFTFLH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3773
ChEBI ID
CHEMBL279998
CAS Number
498-94-2
TTD ID
D0AC2H
VARIDT ID
DR00940
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA(A) receptor alpha-2 (GABRA2) TTBMV1G GBRA2_HUMAN Agonist [2]
GABA(A) receptor alpha-3 (GABRA3) TT37EDJ GBRA3_HUMAN Agonist [3]
GABA(A) receptor alpha-5 (GABRA5) TTNZPQ1 GBRA5_HUMAN Agonist [4]
GABA(A) receptor gamma-3 (GABRG3) TTEX6LM GBRG3_HUMAN Agonist [5]
GABA(A) receptor rho1 (GABRR1) TT6XFEU GBRR1_HUMAN Antagonist [6]
GABA(A) receptor rho2 (GABRR2) TTQMXLS GBRR2_HUMAN Antagonist [7]
GABA(A) receptor rho3 (GABRR3) TT4N6D8 GBRR3_HUMAN Antagonist [8]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [9]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
GABA(A) receptor alpha-5 (GABRA5) DTT GABRA5 3.15E-09 -0.68 -0.61
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4227).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 405).
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 406).
4 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 408).
5 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 415).
6 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 420).
7 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 421).
8 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 422).
9 Hydroxy- and amino-substituted piperidinecarboxylic acids as gamma-aminobutyric acid agonists and uptake inhibitors. J Med Chem. 1982 Oct;25(10):1157-62.