Details of the Drug

General Information of Drug (ID: DMCIA40)

Drug Name

1-Thiazol-2-yl-3-(2-p-tolyl-ethyl)-thiourea

Synonyms

CHEMBL149100; 149484-92-4; Thiourea, N-[2-(4-methylphenyl)ethyl]-N'-2-thiazolyl-; AC1MHEHT; ACMC-20n5ps; 1-Thiazol-2-yl-3-(2-p-tolyl-ethyl)-thiourea; SCHEMBL6284717; CTK0B1828; DTXSID70388246; BDBM50097037; AKOS030030944; 1-[2-(p-tolyl)ethyl]-3-thiazol-2-yl-thiourea; 1-(4-Methylphenethyl)-3-(2-thiazolyl)thiourea; [2-(4-Methylphenyl)ethyl]-N''-[2-(thiazolyl)]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)

277.4

Topological Polar Surface Area (xlogp)

3.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H15N3S2
IUPAC Name: 1-[2-(4-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Canonical SMILES: CC1=CC=C(C=C1)CCNC(=S)NC2=NC=CS2
InChI: InChI=1S/C13H15N3S2/c1-10-2-4-11(5-3-10)6-7-14-12(17)16-13-15-8-9-18-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,17)
InChIKey: SIJMMWOYIWBAFY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3003030
CAS Number: 149484-92-4
TTD ID: D06PAA

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	Anti-HIV activity of aromatic and heterocyclic thiazolyl thiourea compounds. Bioorg Med Chem Lett. 2001 Feb 26;11(4):523-8.
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.