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MK-8325

CAT: 0931-T24480-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T24480-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1334314-19-0
Target
HCV Protease
Related Pathways
Microbiology/Virology, Proteases/Proteasome
Purity
>99.99%
Bioactivity
MK-8325 is a potent and orally available HCV NS5A inhibitor with replicative activity against a wide range of genotypes.MK-8325 has demonstrated bioavailability in in vitro and in vivo assays and has a favorable overall ADME profile.
Smiles
COC(N[C@@H](C(C)C)C(N1[C@@H](C[Si](C)(C1)C)C2=NC3=C(C4=CC=C(C5=CC=C(C6=CN=C([C@H]7N(CC(F)(C7)F)C([C@H](C(C)C)NC(OC)=O)=O)N6)C=C5)C=C4C=C3)N2)=O)=O.Cl.Cl
Molecular Formula
C43H54Cl2F2N8O6Si
Molecular Weight
915.93
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mk-8325

potent macrocyclic HCV NS5A inhibitor; structure in first source

CAS Number1334314-19-0
PubChem CID126480214
IUPAC Namemethyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
Molecular FormulaC43H54Cl2F2N8O6Si
Molecular Weight915.9
Topological Polar Surface Area175
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count62
Formal Charge0
Complexity1570
SMILES
CC(C)[C@@H](C(=O)N1CC(C[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC5=C(C=C4)C6=C(C=C5)NC(=N6)[C@@H]7C[Si](CN7C(=O)[C@H](C(C)C)NC(=O)OC)(C)C)(F)F)NC(=O)OC.Cl.Cl
InChI
InChI=1S/C43H52F2N8O6Si.2ClH/c1-23(2)34(50-41(56)58-5)39(54)52-21-43(44,45)18-32(52)37-46-19-31(48-37)26-11-9-25(10-12-26)27-13-15-29-28(17-27)14-16-30-36(29)49-38(47-30)33-20-60(7,8)22-53(33)40(55)35(24(3)4)51-42(57)59-6;;/h9-17,19,23-24,32-35H,18,20-22H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57);2*1H/t32-,33-,34-,35-;;/m0../s1
InChIKey
IUEFJCXFZOOGJY-RYYFUXLTSA-N
Chemical Structure
2D Structure
2D structure of Mk-8325
CAS: 1334314-19-0
CID: 126480214
Formula: C43H54Cl2F2N8O6Si
MW: 915.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight915.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass914.3280697
Monoisotopic Mass914.3280697
Topological Polar Surface Area175 Ų
Heavy Atom Count62
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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