Details of the Drug

General Information of Drug (ID: DM14XB7)

Drug Name

PT-317

Synonyms

149486-80-6; Thiourea, N-(4-(1-methylethyl)-2-thiazolyl)-N'-(2-phenylethyl)-; PETT Analog 40; Thiourea, N-[4-(1-methylethyl)-2-thiazolyl]-N'-(2-phenylethyl)-; PT-317; PETT i-Pr deriv.; AC1MHDKR; CHEMBL254839; BDBM1873; DTXSID90164307; ZINC13744897; 1-Phenethyl-3-(4-isopropyl-2-thiazolyl)thiourea; 1-(4-isopropylthiazol-2-yl)-3-phenethyl-thiourea; N-(2-Phenethyl)-N -(2-(4-isopropylthiazolyl))thiourea; 1-phenethyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)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)

305.5

Topological Polar Surface Area (xlogp)

4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H19N3S2
IUPAC Name: 1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)thiourea
Canonical SMILES: CC(C)C1=CSC(=N1)NC(=S)NCCC2=CC=CC=C2
InChI: InChI=1S/C15H19N3S2/c1-11(2)13-10-20-15(17-13)18-14(19)16-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H2,16,17,18,19)
InChIKey: WXIISNREJKBCAO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3001108
CAS Number: 149486-80-6
TTD ID: D0V9EH

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.