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Grazoprevir sodium salt

CAT: 0804-HY-15298CSize: 1 EachDry Ice: NoHazardous: No
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Description
Grazoprevir sodium salt (MK-5172 sodium salt) is a selective inhibitor of Hepatitis C virus NS3/4a protease with broad activity across genotypes and resistant variants, with Kis of 0.01 nM (gt1b), 0.01 nM (gt1a), 0.08 nM (gt2a), 0.15 nM (gt2b), 0.90 nM (gt3a), respectively[1][2]. Grazoprevir sodium salt inhibits SARS-CoV-2 3CLpro activity[3].
CAS Number
1425038-27-2
Product Name Alternative
MK-5172 (sodium salt)
UNSPSC
12352005
Target
HCV; HCV Protease; SARS-CoV
Type
Reference compound
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/MK-5172-sodium-salt.html
Solubility
10 mM in DMSO
Smiles
COC1=CC2=C(N=C(CCCCC[C@@H]3C[C@H]3OC4=O)C(O[C@H]5CN(C([C@H](C(C)(C)C)N4)=O)[C@H](C(N[C@@]([C@@H]6C=C)(C6)C([N-]S(C7CC7)(=O)=O)=O)=O)C5)=N2)C=C1.[Na+]
Molecular Formula
C38H49N6NaO9S
Molecular Weight
788.89
References & Citations
[1]Steven Harper , John A. McCauley , Michael T. Discovery of MK-5172, a Macrocyclic Hepatitis C Virus NS3/4a Protease Inhibitor. ACS Med. Chem. Lett., 2012, 3 (4), pp 332-336|[2]Summa V, Ludmerer SW, McCauley JA, MK-5172, a selective inhibitor of hepatitis C virus NS3/4a protease with broad activity across genotypes and resistant variants. Antimicrob Agents Chemother. 2012 Aug;56 (8) :4161-7.|[3]Qi Sun, et al. Bardoxolone and bardoxolone methyl, two Nrf2 activators in clinical trials, inhibit SARS-CoV-2 replication and its 3C-like protease. Signal Transduct Target Ther. 2021 May 29;6 (1) :212.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Grazoprevir sodium
CAS Number1425038-27-2
PubChem CID72187677
IUPAC Namesodium [(1R,2S)-1-[[(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-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-cyclopropylsulfonylazanide
Molecular FormulaC38H49N6NaO9S
Molecular Weight788.9
Topological Polar Surface Area193
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count55
Formal Charge0
Complexity1590
SMILES
CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)[N-]S(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCC[C@@H]7C[C@H]7OC(=O)N1.[Na+]
InChI
InChI=1S/C38H50N6O9S.Na/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27;/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H3,41,42,43,45,47,48);/q;+1/p-1/t21-,22-,24-,29+,30-,31-,38-;/m1./s1
InChIKey
HWKZBIVJZNPHGU-CIAYNJNFSA-M
Chemical Structure
2D Structure
2D structure of Grazoprevir sodium
CAS: 1425038-27-2
CID: 72187677
Formula: C38H49N6NaO9S
MW: 788.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight788.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass788.31794262
Monoisotopic Mass788.31794262
Topological Polar Surface Area193 Ų
Heavy Atom Count55
Formal Charge0
Complexity1590
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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