Details of the Drug

General Information of Drug (ID: DMS01IN)

Drug Name

PT-115

Synonyms

149488-76-6; Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,6-difluoro-3-methoxyphenyl)ethyl)-; 1-(5-bromopyridin-2-yl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea; N-(2-(2,6-Difluoro-3-methoxyphenethyl))-N'-(2-(5-bromopyridyl))thiourea; N-[2-(2,6-Difluoro-3-methoxyphenethyl)]-N'-[2-(5-bromopyridyl)]thiourea; Thiourea, N-(5-bromo-2-pyridinyl)-N'-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]-; PT-115; AC1MHDLW; LY300046HCl Analog 7; SCHEMBL6963627; CHEMBL398890; BDBM2123; DTXSID50164323

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)

402.3

Topological Polar Surface Area (xlogp)

3.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C15H14BrF2N3OS
IUPAC Name: 1-(5-bromopyridin-2-yl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea
Canonical SMILES: COC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI: InChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)10(14(12)18)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)
InChIKey: HINMFTUIHCBZCY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3001149
CAS Number: 149488-76-6
TTD ID: D0C0PL

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.