Details of the Drug

General Information of Drug (ID: DMWGB40)

Drug Name

(R)-nipecotic acid

Synonyms

(R)-piperidine-3-carboxylic acid; 25137-00-2; (R)-(-)-Nipecotic acid; (3R)-piperidine-3-carboxylic acid; (R)-(-)-3-Piperidinecarboxylic acid; (-)-nipecotic acid; (3R)-nipecotic acid; (3R)-(-)-piperidine-3-carboxylic acid; D(-)-Nipecotic acid; r-(-)-3-piperidinecarboxylic acid; 3-Piperidinecarboxylic acid, (R)-; (R)-hexahydronicotinic acid; (R)-(-)-piperidine-3-carboxylic acid; (-)-hexahydronicotinic acid; (3R)-hexahydronicotinic acid; CHEMBL77575; (r)-3-piperidinecarboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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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: (3R)-piperidine-3-carboxylic acid
Canonical SMILES: C1C[C@H](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)/t5-/m1/s1
InChIKey: XJLSEXAGTJCILF-RXMQYKEDSA-N

Cross-matching ID

PubChem CID: 1796510
ChEBI ID: CHEBI:60120
CAS Number: 25137-00-2
TTD ID: D0D2EF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA transporter GAT-1 (SLC6A1)	TTPRKM0	SC6A1_HUMAN	Inhibitor	[2]
Gamma-aminobutyric acid uptake (GABAU)	TTV9MQG	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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 transporter GAT-1 (SLC6A1)	DTT	SLC6A1	4.99E-02	-0.24	-0.62

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	GABA uptake inhibitors. Design, molecular pharmacology and therapeutic aspects. Curr Pharm Des. 2000 Aug;6(12):1193-209.
2	Novel secoergoline derivatives inhibit both GABA and glutamate uptake in rat brain homogenates: synthesis, in vitro pharmacology, and modeling. J Med Chem. 2004 Nov 4;47(23):5620-9.