Pimodivir HCl

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

MedKoo CAT#: 596254

CAS#: 1777721-70-6 (HCl)

Description: Pimodivir, also known as VX-787, JNJ-872, is a novel inhibitor of influenza virus replication that blocks the PB2 cap-snatching activity of the influenza viral polymerase complex. VX-787 binds the cap-binding domain of the PB2 subunit with a KD (dissociation constant) of 24 nM as determined by isothermal titration calorimetry (ITC). The cell-based EC50 (the concentration of compound that ensures 50% cell viability of an uninfected control) for VX-787 is 1.6 nM in a cytopathic effect (CPE) assay, with a similar EC50 in a viral RNA replication assay. VX-787 is active against a diverse panel of influenza A virus strains, including H1N1pdm09 and H5N1 strains, as well as strains with reduced susceptibility to neuraminidase inhibitors (NAIs).

Chemical Structure

Pimodivir HCl
CAS# 1777721-70-6 (HCl)

Theoretical Analysis

MedKoo Cat#: 596254
Name: Pimodivir HCl
CAS#: 1777721-70-6 (HCl)
Chemical Formula: C40H42Cl2F4N10O5
Exact Mass: 888.2653
Molecular Weight: 889.73
Elemental Analysis: C, 54.00; H, 4.76; Cl, 7.97; F, 8.54; N, 15.74; O, 8.99

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales @medkoo.com or click below button.
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Related CAS #: 1777721-70-6 (HCl)   1629869-44-8 (free base)    

Synonym: Pimodivir HCl; Pimodivir hydrochloride; Pimodivir hydrochloride hemihydrate;

IUPAC/Chemical Name: (2S,3S)-3-((5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)bicyclo[2.2.2]octane-2-carboxylic acid hydrochloride hemihydrate


InChi Code: 1S/2C20H19F2N5O2.2ClH.H2O/c2*21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29;;;/h2*5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27);2*1H;1H2/t2*9?,10?,15-,16-;;;/m00.../s1

SMILES Code: OC([C@H]1C2CCC([C@@H]1Nc3c(F)cnc(c(c[nH]4)c5c4ncc(F)c5)n3)CC2)=O.OC([C@H]6C7CCC([C@@H]6Nc8c(F)cnc(c(c[nH]9)c%10c9ncc(F)c%10)n8)CC7)=O.O.Cl.Cl

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: Soluble in DMSO

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

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

Preparing Stock Solutions

The following data is based on the product molecular weight 889.73 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.

Recalculate based on batch purity %
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

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1: Boyd MJ, Bandarage UK, Bennett H, Byrn RR, Davies I, Gu W, Jacobs M, Ledeboer MW, Ledford B, Leeman JR, Perola E, Wang T, Bennani Y, Clark MP, Charifson PS. Isosteric replacements of the carboxylic acid of drug candidate VX-787: Effect of charge on antiviral potency and kinase activity of azaindole-based influenza PB2 inhibitors. Bioorg Med Chem Lett. 2015 May 1;25(9):1990-4. doi: 10.1016/j.bmcl.2015.03.013. Erratum in: Bioorg Med Chem Lett. 2016 Jan 1;26(1):240. PubMed PMID: 25827523.

2: Byrn RA, Jones SM, Bennett HB, Bral C, Clark MP, Jacobs MD, Kwong AD, Ledeboer MW, Leeman JR, McNeil CF, Murcko MA, Nezami A, Perola E, Rijnbrand R, Saxena K, Tsai AW, Zhou Y, Charifson PS. Preclinical activity of VX-787, a first-in-class, orally bioavailable inhibitor of the influenza virus polymerase PB2 subunit. Antimicrob Agents Chemother. 2015 Mar;59(3):1569-82. doi: 10.1128/AAC.04623-14. PubMed PMID: 25547360; PubMed Central PMCID: PMC4325764.

3: Clark MP, Ledeboer MW, Davies I, Byrn RA, Jones SM, Perola E, Tsai A, Jacobs M, Nti-Addae K, Bandarage UK, Boyd MJ, Bethiel RS, Court JJ, Deng H, Duffy JP, Dorsch WA, Farmer LJ, Gao H, Gu W, Jackson K, Jacobs DH, Kennedy JM, Ledford B, Liang J, Maltais F, Murcko M, Wang T, Wannamaker MW, Bennett HB, Leeman JR, McNeil C, Taylor WP, Memmott C, Jiang M, Rijnbrand R, Bral C, Germann U, Nezami A, Zhang Y, Salituro FG, Bennani YL, Charifson PS. Discovery of a novel, first-in-class, orally bioavailable azaindole inhibitor (VX-787) of influenza PB2. J Med Chem. 2014 Aug 14;57(15):6668-78. doi: 10.1021/jm5007275. PubMed PMID: 25019388.

4: Smee DF, Barnard DL, Jones SM. Activities of JNJ63623872 and oseltamivir against influenza A H1N1pdm and H3N2 virus infections in mice. Antiviral Res. 2016 Dec;136:45-50. doi: 10.1016/j.antiviral.2016.10.009. PubMed PMID: 27771390.

5: Stevaert A, Naesens L. The Influenza Virus Polymerase Complex: An Update on Its Structure, Functions, and Significance for Antiviral Drug Design. Med Res Rev. 2016 Nov;36(6):1127-1173. doi: 10.1002/med.21401. Review. PubMed PMID: 27569399; PubMed Central PMCID: PMC5108440.

6: Fu Y, Gaelings L, Söderholm S, Belanov S, Nandania J, Nyman TA, Matikainen S, Anders S, Velagapudi V, Kainov DE. JNJ872 inhibits influenza A virus replication without altering cellular antiviral responses. Antiviral Res. 2016 Sep;133:23-31. doi: 10.1016/j.antiviral.2016.07.008. PubMed PMID: 27451344.