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Paritaprevir (dihydrate)

CAT: 0804-HY-12594ASize: 1 EachDry Ice: NoHazardous: No
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Description
Paritaprevir (ABT-450) dihydrate is a potent, orally active and antiviral non-structural protein 3/4A (NS3/4A) protease inhibitor with EC50s of 1 and 0.21 nM against HCV 1a and 1b, respectively. Paritaprevir dihydrate is also a SARS-CoV 3CLpro inhibitor with an IC50 of 1.31 μM. Paritaprevir dihydrate is metabolized primarily by cytochrome P450 (CYP) 3A. The plasma concentration and half-life of Paritaprevir dihydrate can be enhanced by Ritonavir (a CYP450 inhibitor) [1][2][3][4].
CAS Number
1456607-71-8
Product Name Alternative
ABT-450 (dihydrate) ; Veruprevir (dihydrate)
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/paritaprevir-dihydrate.html
Solubility
10 mM in DMSO
Smiles
O=C([C@]1(NC([C@@]2([H])N3C[C@H](OC4=C(C=CC=C5)C5=C6C(C=CC=C6)=N4)C2)=O)[C@H](/C=C\CCCCC[C@H](NC(C7=NC=C(C)N=C7)=O)C3=O)C1)NS(=O)(C8CC8)=O.O.O
Molecular Formula
C40H47N7O9S
Molecular Weight
801.91
References & Citations
[1]Smith MA, et al. Profile of paritaprevir/ritonavir/ombitasvir plus dasabuvir in the treatment of chronic hepatitis C virus genotype 1 infection. Drug Des Devel Ther. 2015 Nov 13;9:6083-94.|[2]Schnell G, et al. Hepatitis C Virus Genotype 4 Resistance and Subtype Demographic Characterization of Patients Treated with Ombitasvir plus Paritaprevir/ritonavir. Antimicrob Agents Chemother. 2015 Aug 17. pii: AAC.01229-15.|[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.|[4]Menon RM, et al. Drug-drug interaction profile of the all-oral anti-hepatitis C virus regimen of paritaprevir/ritonavir, ombitasvir, and dasabuvir. J Hepatol. 2015 Jul;63 (1) :20-9.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Paritaprevir dihydrate
CAS Number1456607-71-8
PubChem CID90479564
IUPAC Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;dihydrate
Molecular FormulaC40H47N7O9S
Molecular Weight801.9
Topological Polar Surface Area200
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count57
Formal Charge0
Complexity1600
SMILES
CC1=CN=C(C=N1)C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8.O.O
InChI
InChI=1S/C40H43N7O7S.2H2O/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37;;/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51);2*1H2/b11-5-;;/t25-,26-,32+,34+,40-;;/m1../s1
InChIKey
AWGQIDLXYMGEEH-RHSIAEQTSA-N
Chemical Structure
2D Structure
2D structure of Paritaprevir dihydrate
CAS: 1456607-71-8
CID: 90479564
Formula: C40H47N7O9S
MW: 801.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight801.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass801.31559728
Monoisotopic Mass801.31559728
Topological Polar Surface Area200 Ų
Heavy Atom Count57
Formal Charge0
Complexity1600
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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