Details of the Drug

General Information of Drug (ID: DMCKAWY)

Drug Name
HI-172
Synonyms HI-172; CHEMBL288626; BDBM50078260
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) 329.26
Topological Polar Surface Area (xlogp) 2.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H17BrN4S
IUPAC Name
1-(5-bromopyridin-2-yl)-3-(piperidin-1-ylmethyl)thiourea
Canonical SMILES
C1CCN(CC1)CNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C12H17BrN4S/c13-10-4-5-11(14-8-10)16-12(18)15-9-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9H2,(H2,14,15,16,18)
InChIKey
QIWYYZPJZHMEPR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44287426
TTD ID
D00NNP

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 Rational design of N-[2-(2,5-dimethoxyphenylethyl)]-N'-[2-(5-bromopyridyl)]-thiourea (HI-236) as a potent non-nucleoside inhibitor of drug-resistan... Bioorg Med Chem Lett. 1999 Jun 7;9(11):1593-8.
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.