Details of the Drug

General Information of Drug (ID: DMV8BI4)

Drug Name
MK-6325
Indication
Disease Entry ICD 11 Status REF
Hepatitis C virus infection 1E51.1 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 821
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C42H56N6O9S
IUPAC Name
(3R,20R,24R,28S,34E,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide
Canonical SMILES
CC1(CC1)S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C/CCCCC[C@H]4C(=O)N5C[C@@H](C[C@H]5C(=O)N3)OC6=NC7=C(C=CC(=C7)OC)N=C6CCCCC[C@@H]8CCC[C@H]8OC(=O)N4
InChI
InChI=1S/C42H56N6O9S/c1-41(20-21-41)58(53,54)47-39(51)42-24-27(42)14-8-4-3-5-9-16-32-38(50)48-25-29(23-34(48)36(49)46-42)56-37-31(43-30-19-18-28(55-2)22-33(30)44-37)15-10-6-7-12-26-13-11-17-35(26)57-40(52)45-32/h8,14,18-19,22,26-27,29,32,34-35H,3-7,9-13,15-17,20-21,23-25H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b14-8+/t26-,27-,29-,32+,34+,35-,42-/m1/s1
InChIKey
BLFKRFGLQFYXDF-WAZRELCSSA-N
Cross-matching ID
PubChem CID
121596640
CAS Number
1263814-52-3
UNII
59LD48P07K
DrugBank ID
DB15249
TTD ID
D02BAW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hepatitis C virus Serine protease NS4A (HCV NS4A) TTRHUKY POLG_HCV1 Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01329913) Safety, Pharmacokinetics, and Pharmacodynamics of MK-6325 in Hepatitis C Virus (HCV) Infections (MK-6325-003). U.S. National Institutes of Health.
2 Synthesis of bis-macrocyclic HCV protease inhibitor MK-6325 via intramolecular sp -sp Suzuki-Miyaura coupling and ring closing metathesis. Org Lett. 2015 Mar 20;17(6):1533-6.