Details of the Drug

General Information of Drug (ID: DMELGKY)

Drug Name
4-substituted 2,4-dioxobutanoic acids
Synonyms
Guvacine; 1,2,5,6-tetrahydropyridine-3-carboxylic acid; 498-96-4; 1,2,5,6-Tetrahydro-3-pyridinecarboxylic acid; UNII-41538P325K; 1,2,5,6-Tetrahydronicotinic acid; CHEBI:5576; 1,2,3,6-tetrahydropyridine-5-carboxylic acid; 41538P325K; 1,2,5,6-Tetrahydro-pyridine-3-carboxylic acid; MLS000859975; SMR000326834; Spectrum_001426; Tocris-0234; SpecPlus_000808; Lopac-G-007; AC1Q5RCN; Spectrum2_001474; Spectrum4_001753; Spectrum3_001511; Spectrum5_000606; Biomol-NT_000253; C10149; AC1L1G5E; Lopac0_000571; BSPBio_003181; KBioSS_001906
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) 127.14
Logarithm of the Partition Coefficient (xlogp) -2.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C6H9NO2
IUPAC Name
1,2,3,6-tetrahydropyridine-5-carboxylic acid
Canonical SMILES
C1CNCC(=C1)C(=O)O
InChI
InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)
InChIKey
QTDZOWFRBNTPQR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3532
ChEBI ID
CHEBI:5576
CAS Number
498-96-4
DrugBank ID
DB08848
TTD ID
D0V7RG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
CAP-dependent endonuclease (CDE) TTTG60L NOUNIPROTAC Inhibitor [1]
Gamma-aminobutyric acid uptake (GABAU) TTV9MQG NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Anti-influenza virus activities of 4-substituted 2,4-dioxobutanoic acid inhibitors. Antimicrob Agents Chemother. 1996 May;40(5):1304-7.
2 GABA uptake inhibitors. Design, molecular pharmacology and therapeutic aspects. Curr Pharm Des. 2000 Aug;6(12):1193-209.