Details of the Drug

General Information of Drug (ID: DM2K59V)

Drug Name

3'thiacytidine

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

470.6

Topological Polar Surface Area

Not Available

Rotatable Bond Count

8

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C29H34N4O2
IUPAC Name: 3-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;(E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine
Canonical SMILES: CNCC/C=C/C1=CN=CC=C1.COC1=CC(=C(C=C1)/C=C/2\\CCCN=C2C3=CN=CC=C3)OC
InChI: InChI=1S/C19H20N2O2.C10H14N2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16;1-11-7-3-2-5-10-6-4-8-12-9-10/h3,6-9,11-13H,4-5,10H2,1-2H3;2,4-6,8-9,11H,3,7H2,1H3/b15-11+;5-2+
InChIKey: MILFUDCXGDJQOI-ZSPSLKEUSA-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	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Current use of anti-HIV drugs in AIDS. J Antimicrob Chemother. 1993 Jul;32 Suppl A:133-8.
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.