Details of the Drug

General Information of Drug (ID: DME4SML)

Drug Name

HI-280

Synonyms

HI-280; CHEMBL40642; DDE280; AC1LAQRF; SCHEMBL14560609; CTK7B5926; BDBM50078253; 3-(Methylethyl)-6-(methylthiomethylthio)-4-benzylhydropyridin-2-one; 4-benzyl-6-(methylsulfanylmethylsulfanyl)-3-propan-2-yl-1H-pyridin-2-one; 4-benzyl-3-isopropyl-6-(methylsulfanylmethylsulfanyl)-1H-pyridin-2-one; 4-Benzyl-3-isopropyl-6-methylsulfanylmethylsulfanyl-1H-pyridin-2-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)

319.5

Topological Polar Surface Area (xlogp)

4.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H21NOS2
IUPAC Name: 4-benzyl-6-(methylsulfanylmethylsulfanyl)-3-propan-2-yl-1H-pyridin-2-one
Canonical SMILES: CC(C)C1=C(C=C(NC1=O)SCSC)CC2=CC=CC=C2
InChI: InChI=1S/C17H21NOS2/c1-12(2)16-14(9-13-7-5-4-6-8-13)10-15(18-17(16)19)21-11-20-3/h4-8,10,12H,9,11H2,1-3H3,(H,18,19)
InChIKey: CCFCAWLPLYLQBS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 473270
TTD ID: D0ZY8H

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Rational design of N-[2-(2,5-dimethoxyphenylethyl)]-N'-[2-(5-bromopyridyl)]-thiourea (HI-236) as a potent non-nucleoside inhibitor of drug-resistan... Bioorg Med Chem Lett. 1999 Jun 7;9(11):1593-8.
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.