Details of the Drug

General Information of Drug (ID: DM6F0C4)

• Drug Name: 2-Benzylsulfanyl-6-chloro-pyrimidin-4-ylamine
• Synonyms: 4-Amino-2-(benzylthio)-6-chloropyrimidine; 99983-92-3; CHEMBL124578; U-31,355; 2-benzylmercapto-4-amino-6-chloropyrimidine; 2-(benzylthio)-6-chloropyrimidin-4-amine; 2-Benzylsulfanyl-6-chloro-pyrimidin-4-ylamine; AC1Q3RY2; AC1L3VC9; U 31355; SCHEMBL489860; 4-Pyrimidinamine, 6-chloro-2-((phenylmethyl)thio)-; U 31,355; CTK5I0853; ZINC21246; DTXSID20244368; LGTXUPUULSWTNA-UHFFFAOYSA-N; BDBM50066933; AKOS030548304; KB-239927; 2-benzylsulfanyl-6-chloropyrimidin-4-amine; 2-benzylsulfanyl-6-chloro-pyrimidin-4-amine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 251.74
  Topological Polar Surface Area (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C11H10ClN3S
  IUPAC Name: 2-benzylsulfanyl-6-chloropyrimidin-4-amine
  Canonical SMILES: C1=CC=C(C=C1)CSC2=NC(=CC(=N2)Cl)N
  InChI: InChI=1S/C11H10ClN3S/c12-9-6-10(13)15-11(14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15)
  InChIKey: LGTXUPUULSWTNA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 122830
  CAS Number: 99983-92-3
  TTD ID: D05NBU

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]

References

• [1] Pyrimidine thioethers: a novel class of HIV-1 reverse transcriptase inhibitors with activity against BHAP-resistant HIV. J Med Chem. 1998 Sep 24;41(20):3793-803.
• [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.