Details of the Drug

General Information of Drug (ID: DM47F9I)

Drug Name

PT-101

Synonyms

Thiourea, N-(2-phenylethyl)-N'-2-pyridinyl-; 5454-38-6; 1-phenethyl-3-pyridin-2-ylthiourea; NSC23099; PT-101; AC1Q7ELP; AC1LGQ0C; MLS000665556; CHEMBL316796; SCHEMBL6952754; DTXSID80202964; MolPort-001-516-695; ZINC306266; HMS2563B19; 1-phenethyl-3-(2-pyridyl)thiourea; NSC-23099; STK027846; AKOS002320458; MCULE-6942162011; NCGC00245645-01; SMR000270803; N-(2-phenylethyl)-N'-2-pyridinylthiourea; KB-219590; 1-(2-phenylethyl)-3-pyridin-2-ylthiourea; ST50594514; SR-01000246008; SR-01000246008-1

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)

257.36

Topological Polar Surface Area (xlogp)

2.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H15N3S
IUPAC Name: 1-(2-phenylethyl)-3-pyridin-2-ylthiourea
Canonical SMILES: C1=CC=C(C=C1)CCNC(=S)NC2=CC=CC=N2
InChI: InChI=1S/C14H15N3S/c18-14(17-13-8-4-5-10-15-13)16-11-9-12-6-2-1-3-7-12/h1-8,10H,9,11H2,(H2,15,16,17,18)
InChIKey: GVKFCKWGWXJWMN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 799959
CAS Number: 5454-38-6
TTD ID: D0F9KX

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.