Details of the Drug

General Information of Drug (ID: DMSUWD8)

Drug Name
HI-443
Synonyms
HI-443; CHEMBL116474; 258340-15-7; AC1MHE5U; SCHEMBL1345282; CTK0J3754; DTXSID40388233; PHI-443; 1-(5-bromopyridin-2-yl)-3-(2-thiophen-2-ylethyl)thiourea; BDBM50083680; AKOS030257616; 1-(5-bromo-2-pyridyl)-3-[2-(2-thienyl)ethyl]thiourea; Thiourea, N-(5-bromo-2-pyridinyl)-N'-[2-(2-thienyl)ethyl]-; 1-(5-Bromo-pyridin-2-yl)-3-(2-thiophen-2-yl-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) 342.3
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
C12H12BrN3S2
IUPAC Name
1-(5-bromopyridin-2-yl)-3-(2-thiophen-2-ylethyl)thiourea
Canonical SMILES
C1=CSC(=C1)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C12H12BrN3S2/c13-9-3-4-11(15-8-9)16-12(17)14-6-5-10-2-1-7-18-10/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKey
GAIBJCKASOWHGH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3002121
CAS Number
258340-15-7
TTD ID
D0O6JB

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]
Molecular Interaction Atlas (MIA) 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.