Details of the Drug

General Information of Drug (ID: DMB6M1P)

Drug Name

PT-112

Synonyms

167683-61-6; Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-; 1-(5-bromopyridin-2-yl)-3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea; N-(2-(2-Chloro-3-ethoxy-6-fluorophenethyl))-N'-(2-(5-bromopyridyl))thiourea; PETT deriv. 9; N-[2-(2-Chloro-3-ethoxy-6-fluorophenethyl)]-N'-[2-(5-bromopyridyl)]thiourea; Thiourea, N-(5-bromo-2-pyridinyl)-N'-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-; PT-112; AC1MHDLZ; SCHEMBL6906082; CHEMBL398891; BDBM2859; LY300046HCl Analog 10; DTXSID70168348

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

432.7

Topological Polar Surface Area (xlogp)

4.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H16BrClFN3OS
IUPAC Name: 1-(5-bromopyridin-2-yl)-3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea
Canonical SMILES: CCOC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)Cl
InChI: InChI=1S/C16H16BrClFN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
InChIKey: DTHZUSMREBJMBT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3001152
CAS Number: 167683-61-6
TTD ID: D06KXS

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT02266745) A Phase 1 Study of PT-112 Injection in Subjects With Advanced Solid Tumors. U.S. National Institutes of Health.
2	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.
3	Antiviral drugs in current clinical use. J Clin Virol. 2004 Jun;30(2):115-33.
4	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.
5	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.
6	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
7	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.
8	Emerging antiviral drugs. Expert Opin Emerg Drugs. 2008 Sep;13(3):393-416.
9	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.