Details of the Drug

General Information of Drug (ID: DMEZPC8)

Drug Name

1-Benzothiazol-2-yl-3-phenethyl-thiourea

Synonyms

Thiourea, N-2-benzothiazolyl-N'-(2-phenylethyl)-; 149485-21-2; PETT Analog 54; PETT Bzthiazol deriv.; AC1MHDL2; SCHEMBL6951823; CHEMBL147099; BDBM1887; DTXSID30164285; ZINC13744911; 1-Phenethyl-3-(benzothiazol-2-yl)thiourea; N-(2-Phenethyl)-N -(2-benzothiazolyl)thiourea; 1-(1,3-benzothiazol-2-yl)-3-phenethylthiourea; 1-(1,3-benzothiazol-2-yl)-3-phenethyl-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)

313.4

Topological Polar Surface Area (xlogp)

4.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H15N3S2
IUPAC Name: 1-(1,3-benzothiazol-2-yl)-3-(2-phenylethyl)thiourea
Canonical SMILES: C1=CC=C(C=C1)CCNC(=S)NC2=NC3=CC=CC=C3S2
InChI: InChI=1S/C16H15N3S2/c20-15(17-11-10-12-6-2-1-3-7-12)19-16-18-13-8-4-5-9-14(13)21-16/h1-9H,10-11H2,(H2,17,18,19,20)
InChIKey: PKNPAMNXDLTPNX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3001119
CAS Number: 149485-21-2
TTD ID: D04JYI

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	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.