Details of the Drug

General Information of Drug (ID: DMK846H)

Drug Name

HEPT

Synonyms

HEPT; 6-Hept; HMPTT; 123027-56-5; 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE; 1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine; 1-[(2-Hydroxyethoxy)methyl]-6-(phenylthio)thymine; CHEMBL31871; CHEBI:43060; 1-((2-Hydroxyethoxy)methyl)-6-phenylthiothymine; 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine; 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione; 1-((2-Hydroxyethoxy)methyl)-5-methyl-6-(phenylthio)-2,4(1H,3H)-pyrimidinedione

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)

308.35

Topological Polar Surface Area (xlogp)

1.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H16N2O4S
IUPAC Name: 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Canonical SMILES: CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
InChI: InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
InChIKey: HDMHBHNRWDNNCD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 64993
ChEBI ID: CHEBI:43060
CAS Number: 123027-56-5
DrugBank ID: DB07892
TTD ID: D0UO3I

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	5-Alkyl-2-[(aryl and alkyloxylcarbonylmethyl)thio]-6-(1-naphthylmethyl) pyrimidin-4(3H)-ones as an unique HIV reverse transcriptase inhibitors of S... Bioorg Med Chem Lett. 2004 Jun 21;14(12):3173-6.
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.