Details of the Drug

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

Topological Polar Surface Area (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Emerging antiviral drugs. Expert Opin Emerg Drugs. 2008 Sep;13(3):393-416.
2	Antiviral drugs in current clinical use. J Clin Virol. 2004 Jun;30(2):115-33.
3	HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.Nat Struct Mol Biol.2012 Jan 22;19(2):253-9.
4	A peptide inhibitor of HIV-1 reverse transcriptase using alpha,beta-dehydro residues: a structure-based computer model. J Biomol Struct Dyn. 1998 Oct;16(2):347-54.
5	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
6	Quadruple nucleos(t)ide reverse transcriptase inhibitors-only regimen of tenofovir plus zidovudine/lamivudine/abacavir in heavily pre-treated HIV-1 infected patients: salvage therapy or backbone only Curr HIV Res. 2009 May;7(3):320-6.
7	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.