Details of the Drug

General Information of Drug (ID: DMB4WP5)

Drug Name

3-Benzylamino-5-ethyl-6-methyl-1H-pyridin-2-one

Synonyms

CHEMBL86064; 3-(benzylamino)-5-ethyl-6-methyl-1H-pyridin-2-one; AC1L9RKU; 2-pyridinone deriv. 28; BDBM1298; ZINC5887250; 3-Aminopyridin-2(1H)-one analogue 18; 3-(Benzylamino)-5-ethyl-6-methyl-2(1H)-pyridinone; 3-(Benzylamino)-5-ethyl-6-methylpyridin-2(1H)-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)

242.32

Topological Polar Surface Area (xlogp)

2.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H18N2O
IUPAC Name: 3-(benzylamino)-5-ethyl-6-methyl-1H-pyridin-2-one
Canonical SMILES: CCC1=C(NC(=O)C(=C1)NCC2=CC=CC=C2)C
InChI: InChI=1S/C15H18N2O/c1-3-13-9-14(15(18)17-11(13)2)16-10-12-7-5-4-6-8-12/h4-9,16H,3,10H2,1-2H3,(H,17,18)
InChIKey: HEQCOEDABQUKBA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 454349
TTD ID: D0WT5M

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	Synthesis and evaluation of 2-pyridinone derivatives as HIV-1-specific reverse transcriptase inhibitors. 2. Analogues of 3-aminopyridin-2(1H)-one. J Med Chem. 1992 Oct 16;35(21):3792-802.
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	Emerging antiviral drugs. Expert Opin Emerg Drugs. 2008 Sep;13(3):393-416.
8	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.