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    Bifendate

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 73536-69-3, Bifendatatum, Dimethyl 7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate, .alpha.-ddb, Bifendate,(s), Methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate
    Molecular Formula
    C20H18O10
    Molecular Weight
    418.3  g/mol
    InChI Key
    JMZOMFYRADAWOG-UHFFFAOYSA-N
    FDA UNII
    0G32E321W1
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate
    2.1.2 InChI
    InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3
    2.1.3 InChI Key
    JMZOMFYRADAWOG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2
    2.2 Other Identifiers
    2.2.1 UNII
    0G32E321W1
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 7,7'-dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic Acid Dimethyl Ester

    2. Alpha-diphenyldicarboxylate

    3. Bdd

    4. Biphenyl Dimethyl-dicarboxylate

    5. Dimethyl 4,4'-dimethoxy-5,6,5',6'-dimethylenedioxybiphenyl-2,2'-dicarboxylate

    6. Dimethyl Diphenyl Bicarboxylate

    7. Diphenyl Dimethyl Dicarboxylate

    2.3.2 Depositor-Supplied Synonyms

    1. 73536-69-3

    2. Bifendatatum

    3. Dimethyl 7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate

    4. .alpha.-ddb

    5. Bifendate,(s)

    6. Methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate

    7. 7,7'-dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic Acid Dimethyl Ester

    8. Dimethyl Dicarboxylate Biphenyl

    9. Diphenyl Dimethyl Bicarboxylate

    10. Mfcd01751431

    11. 0g32e321w1

    12. Alpha-diphenyldicarboxylate

    13. Biphenyl Dimethyl-dicarboxylate

    14. Diphenyl Dimethyl Dicarboxylate

    15. Ccris 7767

    16. Brn 5461320

    17. Dimethyl Diphenyl Bicarboxylate

    18. Unii-0g32e321w1

    19. Dimethyl 7,7'-dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylate

    20. Dimethyl-4,4'-dimethoxyl-5,6,5',6'-dimethylenedioxybiphenyl-2,2'-dicarboxylate

    21. Bifendate [who-dd]

    22. Dimethyl 4,4'-dimethoxy-5,6,5',6'-bis(methylenedioxy)biphenyl-2,2'-dicarboxylate

    23. Schembl896166

    24. Chembl105184

    25. Dtxsid40223736

    26. Bcp12613

    27. Bdbm50289527

    28. S4890

    29. Zinc12153845

    30. Akos015895317

    31. Ccg-268865

    32. Cs-w019577

    33. Hy-w018791

    34. Sb67338

    35. (4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic Acid, 7,7'-dimethoxy-, Dimethyl Ester

    36. As-13115

    37. Sy021274

    38. B6112

    39. Ft-0602821

    40. 536b693

    41. A866077

    42. Q27236735

    43. 2,2'-dimethoxycarbonyl-4,4'-dimethoxy-5,6,5',6'-bismethylenedioxybiphenyl

    44. Dimethyl 7,7'-dimethoxy-4,4'-bibenzo[d][1,3]dioxole-5,5'-dicarboxylate

    45. Dimethyl7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate

    46. [4,4'-bi-1,3-benzodioxole]-5,5'-dicarboxylic Acid, 7,7'-dimethoxy-,dimethyl Ester

    47. Dimethyl-4,4'-dimethoxy-5,6,5',6'-dimethylenedioxybiphenyl-2,2'-dicarboxylate

    48. (4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic Acid, 7,7'-dimethoxy-, 5,5'-dimethyl Ester

    49. Dimethyl 7,7 Inverted Exclamation Mark -dimethoxy-[4,4 Inverted Exclamation Mark -bi-1,3-benzodioxole]-5,5 Inverted Exclamation Mark -dicarboxylate

    2.4 Create Date
    2005-08-01
    3 Chemical and Physical Properties
    Molecular Weight 418.3 g/mol
    Molecular Formula C20H18O10
    XLogP32.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count7
    Exact Mass418.08999677 g/mol
    Monoisotopic Mass418.08999677 g/mol
    Topological Polar Surface Area108 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity587
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Adjuvants, Immunologic

    Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity. (See all compounds classified as Adjuvants, Immunologic.)

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

    Cytochrome P-450 Enzyme Inhibitors

    Drugs and compounds which inhibit or antagonize the biosynthesis or actions of CYTOCHROME P-450 ENZYMES. (See all compounds classified as Cytochrome P-450 Enzyme Inhibitors.)

    4.2 Metabolism/Metabolites

    Bifendate has known human metabolites that include Mono-O-demethylated bdd and methyl 4-(2,3-dihydroxy-4-methoxy-6-methoxycarbonylphenyl)-7-methoxy-1,3-benzodioxole-5-carboxylate.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560