Details of the Drug

General Information of Drug (ID: DMD0K61)

Drug Name

PT-102

Synonyms

HI-275; CHEMBL317356; Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-; 149487-00-3; PETT Analog 52; PT-102; AC1M6SPL; MLS000517095; BDBM1885; SCHEMBL7624466; cid_2429552; MolPort-002-358-086; HMS2674B12; STK928015; ZINC12487116; AKOS001055750; MCULE-2726995695; NCGC00246073-01; SMR000343246; 1-(5-bromopyridin-2-yl)-3-phenethylthiourea; 1-(5-bromo-2-pyridyl)-3-phenethyl-thiourea; N-(2-Phenethyl)-N -(2-(5-bromopyridyl))thiourea; 1-(5-bromopyridin-2-yl)-3-(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)

336.25

Topological Polar Surface Area (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H14BrN3S
IUPAC Name: 1-(5-bromopyridin-2-yl)-3-(2-phenylethyl)thiourea
Canonical SMILES: C1=CC=C(C=C1)CCNC(=S)NC2=NC=C(C=C2)Br
InChI: InChI=1S/C14H14BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19)
InChIKey: FKDHVFZSRUETTG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2429552
CAS Number: 149487-00-3
TTD ID: D03XBA

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	Antioxidant function of phenethyl-5-bromo-pyridyl thiourea compounds with potent anti-HIV activity. Bioorg Med Chem Lett. 2000 Jan 3;10(1):87-90.
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.