Details of the Drug

General Information of Drug (ID: DMST89H)

• Drug Name: (S)-Piperidine-3-carboxylic acid
• Synonyms: 59045-82-8; (S)-(+)-Nipecotic acid; (3S)-piperidine-3-carboxylic acid; (S)-nipecotic acid; (3S)-nipecotic acid; (S)-(+)-3-Piperidinecarboxylic acid; (S)-hexahydronicotinic acid; L(+)-NIPECOTIC ACID; (3S)-hexahydronicotinic acid; CHEBI:222169; (3S)-3-piperidinecarboxylic acid; 3-Piperidinecarboxylic acid, (3S)-; (S)-(+)-PIPERIDINE-3-CARBOXYLIC ACID; UNII-2635N2PS4Q; (3S)-(+)-piperidine-3-carboxylic acid; L-PIPERIDINE-3-CARBOXYLIC ACID

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #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: (3S)-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-/m0/s1
  InChIKey: XJLSEXAGTJCILF-YFKPBYRVSA-N
• Cross-matching ID:
  PubChem CID: 6575389
  ChEBI ID: CHEBI:222169
  CAS Number: 59045-82-8
  TTD ID: D03IWW

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	[1]

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

References

• [1] 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.