Details of the Drug

General Information of Drug (ID: DMBIR5P)

Drug Name

L-697639

Synonyms

HND0YP0TJG; 135525-77-8; UNII-HND0YP0TJG; L 697639; L-697,639; L-697639; 3-[(4,7-dimethyl-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one; 2(1H)-Pyridinone,3-[[(4,7-dimethyl-2-benzoxazolyl) methyl]amino]-5-ethyl-6-methyl-; DRG-0101; ACMC-20mvsl; 3benzoxazolMeNH deriv.; AC1L1U0H; CHEMBL37803; SCHEMBL6367001; BDBM1314; AC1Q69B1; CTK4B9862; DTXSID50159456; VDZJXIOFISBBLT-UHFFFAOYSA-N; 3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Discontinued in Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

311.4

Topological Polar Surface Area (xlogp)

3.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H21N3O2
IUPAC Name: 3-[(4,7-dimethyl-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
Canonical SMILES: CCC1=C(NC(=O)C(=C1)NCC2=NC3=C(C=CC(=C3O2)C)C)C
InChI: InChI=1S/C18H21N3O2/c1-5-13-8-14(18(22)20-12(13)4)19-9-15-21-16-10(2)6-7-11(3)17(16)23-15/h6-8,19H,5,9H2,1-4H3,(H,20,22)
InChIKey: VDZJXIOFISBBLT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 60832
CAS Number: 135525-77-8
TTD ID: D01AUL

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002199)
2	Human pharmacokinetics and tolerability of L-697,639, a non-nucleoside HIV-1 reverse transcriptase inhibitor. Int J Clin Pharmacol Res. 1994;14(2):45-50.
3	Antiviral drugs in current clinical use. J Clin Virol. 2004 Jun;30(2):115-33.
4	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.
5	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.
6	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
7	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.
8	Emerging antiviral drugs. Expert Opin Emerg Drugs. 2008 Sep;13(3):393-416.
9	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.