Details of the Drug

General Information of Drug (ID: DMBLAV4)

Drug Name

PT-108

Synonyms

149487-94-5; Thiourea, N-(2-(2,6-difluorophenyl)ethyl)-N'-(5-methyl-2-pyridinyl)-; 1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methylpyridin-2-yl)thiourea; PETT Analog 58; Thiourea, N-[2-(2,6-difluorophenyl)ethyl]-N'-(5-methyl-2-pyridinyl)-; PT-108; AC1MHDL5; BDBM1891; CHEMBL398766; DTXSID40164312; ZINC13744917; N-(2-(2,6-Difluorophenyl)ethyl)-N -(2-(5-methylpyridyl))thiourea

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)

307.4

Topological Polar Surface Area (xlogp)

3.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H15F2N3S
IUPAC Name: 1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
Canonical SMILES: CC1=CN=C(C=C1)NC(=S)NCCC2=C(C=CC=C2F)F
InChI: InChI=1S/C15H15F2N3S/c1-10-5-6-14(19-9-10)20-15(21)18-8-7-11-12(16)3-2-4-13(11)17/h2-6,9H,7-8H2,1H3,(H2,18,19,20,21)
InChIKey: FIASQQMTLFRFPZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3001122
CAS Number: 149487-94-5
TTD ID: D03TYE

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	Phenethylthiazolethiourea (PETT) compounds, a new class of HIV-1 reverse transcriptase inhibitors. 1. Synthesis and basic structure-activity relati... J Med Chem. 1995 Dec 8;38(25):4929-36.
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.