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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL1233524
CAS Number
886041-60-7
TTD ID
D06IPZ
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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]
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References

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