Details of the Drug

General Information of Drug (ID: DM0LTB2)

Drug Name
PT-103
Synonyms
Thiourea, N-(5-methyl-2-pyridinyl)-N'-(2-phenylethyl)-; 149486-00-0; PETT Analog 53; PT-103; AC1LJB56; MLS000671915; CHEMBL398765; cid_971434; BDBM1886; DTXSID40164296; MolPort-001-646-260; HMS2692K09; ZINC13519717; STL173974; AKOS001094581; MCULE-7559129905; NCGC00245681-01; SMR000294417; 1-Phenethyl-3-(5-methyl-2-pyridyl)thiourea; 1-(5-methyl-2-pyridyl)-3-phenethyl-thiourea; 1-(5-methylpyridin-2-yl)-3-phenethylthiourea; N-(2-Phenethyl)-N -(2-(5-methylpyridyl))thiourea; N-(5-methyl-2-pyridinyl)-N'-(2-phenylethyl)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) 271.4
Topological Polar Surface Area (xlogp) 3.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H17N3S
IUPAC Name
1-(5-methylpyridin-2-yl)-3-(2-phenylethyl)thiourea
Canonical SMILES
CC1=CN=C(C=C1)NC(=S)NCCC2=CC=CC=C2
InChI
InChI=1S/C15H17N3S/c1-12-7-8-14(17-11-12)18-15(19)16-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,16,17,18,19)
InChIKey
FTLVKPIQAUANGB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
971434
CAS Number
149486-00-0
TTD ID
D05UTC

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.