Details of the Drug

General Information of Drug (ID: DMQK5RM)

Drug Name

HI-240

Synonyms

HI-240; CHEMBL295585; AC1MHDYL; F-PBT; SCHEMBL5390696; DDE240; BDBM50078263; AKOS030056312; 1-(5-bromo-2-pyridyl)-3-[2-(2-fluorophenyl)ethyl]thiourea; N-[2-(2-Fluorophenethyl)]-N'-[2-(5-bromopyridyl)]thiourea; 1-(5-bromopyridin-2-yl)-3-[2-(2-fluorophenyl)ethyl]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)

354.24

Topological Polar Surface Area (xlogp)

3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H13BrFN3S
IUPAC Name: 1-(5-bromopyridin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea
Canonical SMILES: C1=CC=C(C(=C1)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI: InChI=1S/C14H13BrFN3S/c15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16/h1-6,9H,7-8H2,(H2,17,18,19,20)
InChIKey: MIJLSRZJDIBHJU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3001767
TTD ID: D03BNC

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	N'-[2-(2-thiophene)ethyl]-N'-[2-(5-bromopyridyl)] thiourea as a potent inhibitor of NNI-resistant and multidrug-resistant human immunodeficiency vi... Bioorg Med Chem Lett. 1999 Dec 20;9(24):3411-6.
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.