Details of the Drug

General Information of Drug (ID: DMKS1W0)

Drug Name

MEN-10880

Synonyms

MEN 10880; AC1LA5Q9

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus-1 infection	1C62	Terminated	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

310.4

Topological Polar Surface Area (xlogp)

2.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H14N4OS
IUPAC Name: 2-ethyl-9-methyl-12-oxa-2,4,9,17-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,13(18),14,16-heptaene-10-thione
Canonical SMILES: CCN1C2=C(C(=S)N(C3=C1N=CC=C3)C)OC4=C2N=CC=C4
InChI: InChI=1S/C16H14N4OS/c1-3-20-13-12-11(7-5-8-17-12)21-14(13)16(22)19(2)10-6-4-9-18-15(10)20/h4-9H,3H2,1-2H3
InChIKey: SSUWZXRTDXAIQO-UHFFFAOYSA-N

Cross-matching ID

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	Modulator	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	[Abstract Book Vol. 2, International Conference on AIDS (10th: 1994: Yokohama, Japan)], International AIDS Society, 1994.
2	US patent application no. 2004,0023,290, Novel therapeutic agents that modulate enzymatic processes.
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.