Details of the Drug

General Information of Drug (ID: DMWBA1S)

Drug Name
PT-302
Synonyms
149485-77-8; Thiourea, N-(2-(4-fluorophenyl)ethyl)-N'-2-thiazolyl-; Thiourea, N-[2-(4-fluorophenyl)ethyl]-N'-2-thiazolyl-; PETT Analog 4; AC1MHDMB; CHEMBL253996; BDBM1897; DTXSID00164292; 1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea; AKOS030030877; 1-(2-Thiazolyl)-3-[4-fluorophenethyl]thiourea; N-(2-(4-Fluorophenethyl))-N -(2-thiazolyl)thiourea; 1-[2-(4-fluorophenyl)ethyl]-3-thiazol-2-yl-thiourea
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 281.4
Topological Polar Surface Area (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H12FN3S2
IUPAC Name
1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Canonical SMILES
C1=CC(=CC=C1CCNC(=S)NC2=NC=CS2)F
InChI
InChI=1S/C12H12FN3S2/c13-10-3-1-9(2-4-10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKey
WGSDLRNUZBUXDV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3001164
CAS Number
149485-77-8
TTD ID
D03MLA

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) 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.