Details of the Drug

General Information of Drug (ID: DMPV450)

Drug Name
NIPECOTIC ACID
Synonyms
Piperidine-3-carboxylic acid; 498-95-3; h-dl-nip-oh; EINECS 207-873-9; CHEMBL277498; dl-piperidine-3-carboxylic acid; 60252-41-7; CHEBI:116931; XJLSEXAGTJCILF-UHFFFAOYSA-N; MFCD00005992; SR-01000075612; Nipecotic; h-nip-oh; 3-carboxypiperidine; (y)-Nipecotic acid; ( inverted exclamation markA)-Nipecotic acid; PubChem6793; D-nipecotic acid-HCl; h-dl-pic(3)-oh; (RS)-nipecotic acid
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) -2.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C6H11NO2
IUPAC Name
piperidine-3-carboxylic acid
Canonical SMILES
C1CC(CNC1)C(=O)O
InChI
InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)
InChIKey
XJLSEXAGTJCILF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4498
ChEBI ID
CHEMBL277498
CAS Number
498-95-3
UNII
1U1QTN40SY
DrugBank ID
DB08849
TTD ID
D0RF2M
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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
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [2]
GABA transaminase (ABAT) TTT2LD9 GABT_HUMAN Inhibitor [3]
GABA transporter GAT-1 (SLC6A1) TTPRKM0 SC6A1_HUMAN Inhibitor [4]
GABA transporter-3 (SLC6A11) TT8RXO5 S6A11_HUMAN Inhibitor [4]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 4564).
2 2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacolog... J Med Chem. 2005 Nov 3;48(22):6887-96.
3 Aminomethyl-1,2,4-benzothiadiazines as potential analogues of gamma-aminobutyric acid. Unexpected discovery of a taurine antagonist. J Med Chem. 1982 Feb;25(2):113-6.
4 Epimeric cis-decahydroquinoline-5-carboxylic acids: effects on gamma-aminobutyric acid uptake and receptor binding in vitro. J Med Chem. 1981 Jul;24(7):788-94.
5 Orally active and potent inhibitors of gamma-aminobutyric acid uptake. J Med Chem. 1985 May;28(5):653-60.