General Information of Drug (ID: DMYSPMH)

Drug Name
Dihydropyrone
Synonyms
Butopyronoxyl; INDALONE; 532-34-3; Dihydropyrone; BMOO; Indalon; Butyl mesityl oxide oxalate; ENT 9; n-Butylmesityloxid oxalate; Butyl mesityl oxide; n-Butyl mesityl oxide oxalate; Caswell No. 128; Butylmesityl oxide oxalate; UNII-4I5PG5VZ0V; NSC 404420; HSDB 1526; EINECS 208-535-3; Butyl 3,4-dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylate; EPA Pesticide Chemical Code 046801; 2,2-Dimethyl-6-carbobutoxy-2,3-dihydro-4-pyrone; BRN 0160461; 4I5PG5VZ0V; Butyl dimethyl dihydro-pyrone carboxylate; 2H-Pyran-6-carboxylic acid, 3,4-dihyd
Indication
Disease Entry ICD 11 Status REF
Hepatovirus infection 1E51 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 226.27
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H18O4
IUPAC Name
butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
Canonical SMILES
CCCCOC(=O)C1=CC(=O)CC(O1)(C)C
InChI
InChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h7H,4-6,8H2,1-3H3
InChIKey
OKIJSNGRQAOIGZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10760
ChEBI ID
CHEBI:82262
CAS Number
532-34-3
TTD ID
D08CZE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human immunodeficiency virus Reverse transcriptase (HIV RT) TT84ETX POL_HV1B1 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Emerging antiviral drugs. Expert Opin Emerg Drugs. 2008 Sep;13(3):393-416.