Details of the Drug

General Information of Drug (ID: DMLKUG7)

• Drug Name: Beclabuvir
• Synonyms: Beclabuvir; Beclabuvir (USAN/INN); Beclabuvir(BMS-791325); SB16521; 958002-33-0; BDBM50448498; BMS-791325; CHEMBL3126842; CS-6041; HY-12429; SCHEMBL11951525; cyclohexyl-N-(dimethylsulfamoyl)-methoxy-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)[?]carboxamide
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 659.8
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• ADMET Property:
  Clearance: The drug present in the plasma can be removed from the body at the rate of 1.33 mL/min/kg [1]
  Half-life: The concentration or amount of drug in body reduced by one-half in 5.38 hours [1]
  Unbound Fraction: The unbound fraction of drug in plasma is 0.01% [1]
  Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.5 L/kg [1]
• Chemical Identifiers:
  Formula: C36H45N5O5S
  IUPAC Name: (8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
  Canonical SMILES: CN1CC2CCC(C1)N2C(=O)C34CC3C5=C(C=CC(=C5)OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8
  InChI: ZTTKEBYSXUCBSE-VSBZUFFNSA-N
  InChIKey: 1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1
• Cross-matching ID:
  PubChem CID: 49773361
  CAS Number: 958002-33-0
  INTEDE ID: DR0178

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4) Main DME	DE4LYSA	CP3A4_HUMAN	Substrate	[2]

References

• [1] Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
• [2] Application of static models to predict midazolam clinical interactions in the presence of single or multiple hepatitis C virus drugs. Drug Metab Dispos. 2016 Aug;44(8):1372-80.