NVR3-778 hydrate | CAS#2093094-04-1 | HBV capsid assembly modulator

MedKoo Cat#: 464582 | Name: NVR3-778 hydrate

Description:

WARNING: This product is for research use only, not for human or veterinary use.

NVR 3-778 is the first capsid assembly modulator (CAM) that has demonstrated antiviral activity in hepatitis B virus (HBV)-infected patients. NVR 3-778 inhibited the generation of infectious HBV DNA-containing virus particles with a mean antiviral 50% effective concentration (EC50) of 0.40 µM in HepG2.2.15 cells. The antiviral profile of NVR 3-778 indicates pan-genotypic antiviral activity and a lack of cross-resistance with nucleos(t)ide inhibitors of HBV replication.

Chemical Structure

NVR3-778 hydrate

CAS#2093094-04-1 (hydrate)

Theoretical Analysis

MedKoo Cat#: 464582

Name: NVR3-778 hydrate

CAS#: 2093094-04-1 (hydrate)

Chemical Formula: C18H18F4N2O5S

Exact Mass: 432.0767

Molecular Weight: 450.40

Elemental Analysis: C, 48.00; H, 4.03; F, 16.87; N, 6.22; O, 17.76; S, 7.12

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.

Bulk Inquiry

Related CAS #

2093094-04-1 (hydrate) 1445790-55-5 (free)

Synonym

NVR3-778 hydrate; NVR 3 778; NVR3 778; NVR-3-778; K-89; K 89; K89; NVR3778; NVR 3778; NVR-3778;

IUPAC/Chemical Name

4-fluoro-3-((4-hydroxypiperidin-1-yl)sulfonyl)-N-(3,4,5-trifluorophenyl)benzamide hydrate

InChi Key

QGGZGQKQXFJVEM-UHFFFAOYSA-N

InChi Code

InChI=1S/C18H16F4N2O4S.H2O/c19-13-2-1-10(18(26)23-11-8-14(20)17(22)15(21)9-11)7-16(13)29(27,28)24-5-3-12(25)4-6-24;/h1-2,7-9,12,25H,3-6H2,(H,23,26);1H2

SMILES Code

O=C(NC1=CC(F)=C(F)C(F)=C1)C2=CC=C(F)C(S(=O)(N3CCC(O)CC3)=O)=C2.[H]O[H]

Appearance

Solid powder

Purity

>98% (or refer to the Certificate of Analysis)

Shipping Condition

Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition

Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility

To be determined

Shelf Life

>2 years if stored properly

Drug Formulation

To be determined

Stock Solution Storage

0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code

2934.99.9001

More Info

Instruction

View handling instruction

Preparing Stock Solutions

The following data is based on the product molecular weight 450.40 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Concentration / Solvent Volume / Mass	1 mg	5 mg	10 mg
1 mM	1.15 mL	5.76 mL	11.51 mL
5 mM	0.23 mL	1.15 mL	2.3 mL
10 mM	0.12 mL	0.58 mL	1.15 mL
50 mM	0.02 mL	0.12 mL	0.23 mL

1: Lv K, Li W, Wu S, Geng Y, Wang A, Yang L, Huang M, Chowdhury K, Li Y, Liu M. Amino acid prodrugs of NVR3-778: Design, synthesis and anti-HBV activity. Bioorg Med Chem Lett. 2020 May 1;30(9):127103. doi: 10.1016/j.bmcl.2020.127103. Epub 2020 Mar 9. PMID: 32173194. 2: Lv K, Wu S, Li W, Geng Y, Wu M, Zhou J, Li Y, Gao Q, Liu M. Design, synthesis and anti-HBV activity of NVR3-778 derivatives. Bioorg Chem. 2020 Jan;94:103363. doi: 10.1016/j.bioorg.2019.103363. Epub 2019 Oct 14. PMID: 31669092. 3: Klumpp K, Shimada T, Allweiss L, Volz T, Lütgehetmann M, Hartman G, Flores OA, Lam AM, Dandri M. Efficacy of NVR 3-778, Alone and In Combination With Pegylated Interferon, vs Entecavir In uPA/SCID Mice With Humanized Livers and HBV Infection. Gastroenterology. 2018 Feb;154(3):652-662.e8. doi: 10.1053/j.gastro.2017.10.017. Epub 2017 Oct 24. PMID: 29079518.