Details of the Drug

General Information of Drug (ID: DMGDT8V)

Drug Name
3-tert-Butyl-3-ethyl-dihydro-furan-2-one
Synonyms CHEMBL97749; 2(3H)-Furanone, 3-(1,1-dimethylethyl)-3-ethyldihydro-; 153579-88-5
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) 170.25
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H18O2
IUPAC Name
3-tert-butyl-3-ethyloxolan-2-one
Canonical SMILES
CCC1(CCOC1=O)C(C)(C)C
InChI
InChI=1S/C10H18O2/c1-5-10(9(2,3)4)6-7-12-8(10)11/h5-7H2,1-4H3
InChIKey
LHTNJLBXDQITGL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10261531
TTD ID
D0J9VP

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.