Details of the Drug

General Information of Drug (ID: DM5C1ND)

Drug Name

PT-314

Synonyms

149485-07-4; Thiourea, N-(2-phenylethyl)-N'-(4-(trifluoromethyl)-2-thiazolyl)-; PETT Analog 43; Thiourea, N-(2-phenylethyl)-N'-[4-(trifluoromethyl)-2-thiazolyl]-; PT-314; PETT CF3 deriv.; AC1MHDKU; CHEMBL410771; SCHEMBL6962348; BDBM1876; DTXSID70164284; ZINC13744903; 1-phenethyl-3-[4-(trifluoromethyl)thiazol-2-yl]thiourea; 1-phenethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea; N-(2-Phenethyl)-N -(2-(4-(trifluoromethyl)thiazolyl))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)

331.4

Topological Polar Surface Area (xlogp)

3.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C13H12F3N3S2
IUPAC Name: 1-(2-phenylethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
Canonical SMILES: C1=CC=C(C=C1)CCNC(=S)NC2=NC(=CS2)C(F)(F)F
InChI: InChI=1S/C13H12F3N3S2/c14-13(15,16)10-8-21-12(18-10)19-11(20)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,17,18,19,20)
InChIKey: PIOSJSRPZNUBFE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3001111
CAS Number: 149485-07-4
TTD ID: D0BT5E

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	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.