Details of the Drug

General Information of Drug (ID: DMUFC6V)

Drug Name

PT-113

Synonyms

PT-113; AC1MHDJY; LY300046HCl Analog 2; CHEMBL317574; BDBM2118; N-[2-(2,6-Difluoro-3-(formamidomethyl)phenethyl)]-N'-[2-(5-bromopyridyl)]thiourea; N-[2-(2,6-Difluoro-3-(formamidomethyl)phenethyl)]-N-[2-(5-bromopyridyl)]thiourea; 3-[2-[(5-bromo-2-pyridyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methyl-benzamide; 3-(2-{[(5-bromopyridin-2-yl)carbamothioyl]amino}ethyl)-2,4-difluoro-N-methylbenzamide

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)

429.3

Topological Polar Surface Area (xlogp)

2.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H15BrF2N4OS
IUPAC Name: 3-[2-[(5-bromopyridin-2-yl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide
Canonical SMILES: CNC(=O)C1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI: InChI=1S/C16H15BrF2N4OS/c1-20-15(24)11-3-4-12(18)10(14(11)19)6-7-21-16(25)23-13-5-2-9(17)8-22-13/h2-5,8H,6-7H2,1H3,(H,20,24)(H2,21,22,23,25)
InChIKey: YHRQSPRSRROVMC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3001079
TTD ID: D09XKC

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	Phenethylthiazolylthiourea (PETT) compounds as a new class of HIV-1 reverse transcriptase inhibitors. 2. Synthesis and further structure-activity r... J Med Chem. 1996 Oct 11;39(21):4261-74.
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.