Details of the Drug

General Information of Drug (ID: DMG0Q27)

• Drug Name: MK-3281
• Synonyms: MK-3281; UNII-3593C180JO; CHEMBL1233524; 3593C180JO; (7r)-14-Cyclohexyl-7-{[2-(Dimethylamino)ethyl](Methyl)amino}-7,8-Dihydro-6h-Indolo[1,2-E][1,5]benzoxazocine-11-Carboxylic Acid; MK3281; cyclohexyl-[2-dimethylaminoethyl(methyl)amino][ ]carboxylic acid; SCHEMBL3073622; BDBM50335314; 1187645-92-6

Indication

Disease Entry	ICD 11	Status	REF
Hepatitis C virus infection	1E51.1	Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 475.6
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C29H37N3O3
  IUPAC Name: (10R)-19-cyclohexyl-10-[2-(dimethylamino)ethyl-methylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
  Canonical SMILES: CN(C)CCN(C)[C@@H]1CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=CC=C4OC1)C5CCCCC5
  InChI: InChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1
  InChIKey: YQUCBFIQSJVCOR-JOCHJYFZSA-N
• Cross-matching ID:
  PubChem CID: 49800096
  CAS Number: 886041-60-7
  TTD ID: D06IPZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hepatitis C virus RNA-directed RNA polymerase (HCV NS5B)	TTMVBWH	POLG_HCV1	Inhibitor	[1]

References

• [1] Clinical pipeline report, company report or official report of Merck (2011).