Details of the Drug

General Information of Drug (ID: DMSPWX6)

Drug Name
MK-5172
Synonyms
UNII-RU4QU6O6X6; 1206524-85-7; RU4QU6O6X6; (1aR,5S,8S,10R,22aR)-5-tert-butyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid; 8H-7,10-Methanocyclopropa(18,19)(1,10,3,6)dioxadiazacyclononadecino(11,12-b)quinoxaline-8-carboxylic acid, 5-(1,1-dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-, (1aR,5S,8S,10R,22aR)-
Indication
Disease Entry ICD 11 Status REF
Hepatitis C virus infection 1E51.1 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 554.6
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C29H38N4O7
IUPAC Name
(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid
Canonical SMILES
CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)O)OC3=NC4=C(C=CC(=C4)OC)N=C3CCCCC[C@@H]5C[C@H]5OC(=O)N1
InChI
InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1
InChIKey
IVROMYPOGKZNLP-FDOFPDFBSA-N
Cross-matching ID
PubChem CID
46930991
CAS Number
1206524-85-7
TTD ID
D07SMH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human immunodeficiency virus Protease (HIV PR) TT5FNQT POL_HV1B1 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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