Details of the Drug

General Information of Drug (ID: DM1VTFU)

Drug Name
3-Ethyl-3-methyl-dihydro-furan-2-one
Synonyms
alpha-Emgbl; 2-Ethyl-2-methyl-4-butyrolactone; 3-ethyl-3-methyldihydrofuran-2(3h)-one; 31004-76-9; AC1Q6HQE; CHEBI:35057; 2(3H)-Furanone, 3-ethyldihydro-3-methyl-; alpha-Ethyl-alpha-methyl-gamma-butyrolactone; SureCN132980; C13714; AC1L53DL; SCHEMBL132980; CHEMBL285171; 3-ethyl-3-methyloxolan-2-one; CTK4G6275; 3-ethyl-3-methyl-tetrahydrofuran-2-one
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) 128.169
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C7H12O2
IUPAC Name
3-ethyl-3-methyloxolan-2-one
Canonical SMILES
CCC1(CCOC1=O)C
InChI
InChI=1S/C7H12O2/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3
InChIKey
DRTXQTMTWPIHLI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
169232
ChEBI ID
CHEMBL35057
CAS Number
31004-76-9
TTD ID
D00WON

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 Alpha-spirocyclopentyl- and alpha-spirocyclopropyl-gamma-butyrolactones: conformationally constrained derivatives of anticonvulsant and convulsant ... J Med Chem. 1994 Jan 21;37(2):275-86.