Details of the Drug

General Information of Drug (ID: DMCS538)

Drug Name
4-(2-aminoethyl)-1,2,5-oxadiazol-3-ol
Synonyms CHEMBL211176; AKOS006351843; 4-(2-Aminoethyl)-1,2,5-oxadiazole-3-ol
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): 0 Molecular Weight (mw) 129.12
Logarithm of the Partition Coefficient (xlogp) -1.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C4H7N3O2
IUPAC Name
4-(2-aminoethyl)-1,2,5-oxadiazol-3-one
Canonical SMILES
C(CN)C1=NONC1=O
InChI
InChI=1S/C4H7N3O2/c5-2-1-3-4(8)7-9-6-3/h1-2,5H2,(H,7,8)
InChIKey
LGTWAFYEFVSZIU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11607975
TTD ID
D0FR4S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA(A) receptor alpha-1 (GABRA1) TT1MPAY GBRA1_HUMAN Inhibitor [1]
GABA(A) receptor beta-2 (GABRB2) TTZA1NY GBRB2_HUMAN Inhibitor [1]
GABA(A) receptor gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Inhibitor [1]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Hydroxy-1,2,5-oxadiazolyl moiety as bioisoster of the carboxy function. Synthesis, ionization constants, and pharmacological characterization of ga... J Med Chem. 2006 Jul 13;49(14):4442-6.