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    Ombitasvir

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 1258226-87-7, Abt-267, Ombitasvir(abt-267), Abt267, Chebi:85183, Abt 267
    Molecular Formula
    C50H67N7O8
    Molecular Weight
    894.1  g/mol
    InChI Key
    PIDFDZJZLOTZTM-KHVQSSSXSA-N
    FDA UNII
    2302768XJ8
    Ombitasvir is an orally available inhibitor of the hepatitis C virus (HCV) non-structural protein 5A (NS5A) replication complex, with potential activity against HCV. Upon oral administration and after intracellular uptake, ombitasvir binds to and blocks the activity of the NS5A protein. This results in the disruption of the viral RNA replication complex, blockage of HCV RNA production, and inhibition of viral replication. NS5A, a zinc-binding and proline-rich hydrophilic phosphoprotein, plays a crucial role in HCV RNA replication. HCV is a small, enveloped, single-stranded RNA virus belonging to the Flaviviridae family; HCV infection is associated with the development of hepatocellular carcinoma (HCC).
    Ombitasvir is a Hepatitis C Virus NS5A Inhibitor. The mechanism of action of ombitasvir is as an UGT1A1 Inhibitor.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1
    2.1.3 InChI Key
    PIDFDZJZLOTZTM-KHVQSSSXSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC=C(C=C2)C3CCC(N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC
    2.1.5 Isomeric SMILES
    CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC2=CC=C(C=C2)[C@@H]3CC[C@H](N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    2302768XJ8
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Abt-267

    2. Abt267

    3. N,n'-(((2s,5s)-1-(4-(1,1-dimethylethyl)phenyl)-2,5-pyrrolidinediyl)bis(4,1-phenyleneiminocarbonyl-(2s)-2,1-pyrrolidinediyl((1s)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-c,c'-dimethyl Ester Carbamic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 1258226-87-7

    2. Abt-267

    3. Ombitasvir(abt-267)

    4. Abt267

    5. Chebi:85183

    6. Abt 267

    7. Ombitasvir (usan)

    8. Ombitasvir [usan]

    9. 2302768xj8

    10. Carbamic Acid, N,n'-(((2s,5s)-1-(4-(1,1-dimethylethyl)phenyl)-2,5-pyrrolidinediyl)bis(4,1-phenyleneiminocarbonyl-(2s)-2,1-pyrrolidinediyl((1s)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,c'-dimethyl Ester

    11. L-prolinamide, 2,2'-[[(2s,5s)-1-[4-(1,1-dimethylethyl)phenyl]-2,5-pyrrolidinediyl]di-4,1-phenylene]bis[n-(methoxycarbonyl)-l-valyl-

    12. L-prolinamide,2,2'-(((2s,5s)-1-(4-(1,1-dimethylethyl)phenyl)-2,5-pyrrolidinediyl)di-4,1-phenylene)bis(n-(methoxycarbonyl)-l-valyl-

    13. Dimethyl ([(2s,5s)-1-(4-tert-butylphenyl)pyrrolidine-2,5-diyl]bis{(4,1-phenylene)carbamoyl(2s)pyrrolidine-2,1-diyl[(2s)-3-methyl-1-oxobutane-1,2-diyl]})biscarbamate

    14. Methyl N-[(2s)-1-[(2s)-2-[[4-[(2s,5s)-1-(4-tert-butylphenyl)-5-[4-[[(2s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

    15. Ombitasvir [inn]

    16. Ombitasvir [usan:inn]

    17. Unii-2302768xj8

    18. Ombitasvir [mi]

    19. Ombitasvir [vandf]

    20. Ombitasvir [who-dd]

    21. Schembl8542284

    22. Chembl3127326

    23. Ombitasvir [orange Book]

    24. Gtpl11272

    25. Amy6935

    26. Dtxsid201027920

    27. Ex-a5846

    28. Viekirax Component Ombitasvir

    29. Bdbm50453112

    30. S5403

    31. Zinc150601177

    32. Ccg-270561

    33. Cs-5330

    34. Db09296

    35. Ombitasvir Component Of Viekirax

    36. Abt-267;abt267;abt 267

    37. Compound 38 [pmid: 24400777]

    38. Ncgc00510316-01

    39. Ncgc00510316-02

    40. Hy-13997

    41. C72037

    42. D10576

    43. Technivie (ombitasvir + Paritaprevir + Ritonavir)

    44. Q19598175

    45. Methyl ((s)-1-((s)-2-((4-((2s,5s)-1-(4-(tert-butyl)phenyl)-5-(4-((s)-1-((methoxycarbonyl)-l-valyl)pyrrolidine-2-carboxamido)phenyl)pyrrolidin-2-yl)phenyl)carbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate

    46. Methyl N-[(1s)-1-[(2s)-2-[[4-[(2s,5s)-1-(4-tert-butylphenyl)-5-[4-[[(2s)-1-[(2s)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

    2.4 Create Date
    2012-01-23
    3 Chemical and Physical Properties
    Molecular Weight 894.1 g/mol
    Molecular Formula C50H67N7O8
    XLogP37.9
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count16
    Exact Mass893.50511212 g/mol
    Monoisotopic Mass893.50511212 g/mol
    Topological Polar Surface Area179 Ų
    Heavy Atom Count65
    Formal Charge0
    Complexity1540
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    When used in combination with [DB09297] and [DB00503] (as the fixed dose product Technivie), Ombitasvir is indicated in combination with [DB00811] for the treatment of patients with genotype 4 chronic hepatitis C virus (HCV) infection without cirrhosis. When used in combination with [DB09297], [DB00503], and [DB09183] (as the fixed dose product Viekira Pak), Ombitasvir is indicated for the treatment of HCV genotype 1b and ,when combined with [DB00811], for the treatment of HCV genotype 1a

    FDA Label

    5 Pharmacology and Biochemistry
    5.1 Pharmacology

    Ombitasvir is classified as a direct acting antiviral and acts against HCV to inhibit viral replication.

    5.2 FDA Pharmacological Classification
    5.2.1 Active Moiety
    OMBITASVIR
    5.2.2 FDA UNII
    2302768XJ8
    5.2.3 Pharmacological Classes
    Mechanisms of Action [MoA] - UGT1A1 Inhibitors
    5.3 Absorption, Distribution and Excretion

    Absorption

    Ombitasvir reaches peak plasma concentration 5 hours after administration. It has an absolute bioavailability of 48%. Taking ombitasvir with high or normal fat meals increases exposure by 1.76 or 1.82 fold respectively.

    Route of Elimination

    Ombitasvir is mainly excreted in the feces (90.2%) with very little excreted in the urine (1.91%). 87.8% and 0.03% of the dose excreted in the feces and urine respectively is present as the parent compound.

    Volume of Distribution

    Ombitasvir has a volume of distribution at steady state of 173 liters.

    Clearance

    Clearance of Ombitasvir has not been determined.

    5.4 Metabolism/Metabolites

    Ombitasvir is mainly metabolized by amide hydrolysis followed by CYP2C8-mediated oxidative metabolism.

    5.5 Biological Half-Life

    Ombitasvir has a half life of elimination of 21-25 hours

    5.6 Mechanism of Action

    Ombitasvir is an inhibitor of the HCV non-structural protein 5A. While the precise role of this protein is unknown, it is essential to viral replication and virion assembly. Potential modes of action of NS5A inhibitors like Elbasvir include blocking signaling interactions, redistribution of NS5A from the endoplasmic reticulum to the surface of lipid droplets, and modification of the HCV replication complex.