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    Opelconazole

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Pc945, Opelconazole(inn), 1931946-73-4, Opelconazole [usan], Pc-945, Unii-45lu8q6asu
    Molecular Formula
    C38H37F3N6O3
    Molecular Weight
    682.7  g/mol
    InChI Key
    OSAMZQJKSCAOHA-CWRQMEKBSA-N
    FDA UNII
    45LU8Q6ASU
    Opelconazole is a synthetic triazole antifungal agent, with activity against a variety of pathogenic fungi that can potentially be used against invasive pulmonary aspergillosis. Upon inhalation by nebulizer, opelconazole is delivered in high concentrations to the lungs and resides in the lung tissues for a long period of time with minimal systemic exposure. Opelconazole selectively binds to and inhibits the CYP450-dependent 14-alpha-sterol demethylase in fungi, thereby preventing the production of ergosterol, which is an essential constituent of the fungal cell membrane. This results in fungal cell lysis and inhibits fungal infection in the lungs.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-(4-fluorophenyl)benzamide
    2.1.2 InChI
    InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1
    2.1.3 InChI Key
    OSAMZQJKSCAOHA-CWRQMEKBSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
    2.1.5 Isomeric SMILES
    CC1=C(C=CC(=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
    2.2 Other Identifiers
    2.2.1 UNII
    45LU8Q6ASU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Pc945

    2. Opelconazole(inn)

    3. 1931946-73-4

    4. Opelconazole [usan]

    5. Pc-945

    6. Unii-45lu8q6asu

    7. 45lu8q6asu

    8. D-threo-pentitol, 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-((4-(4-(4-(((4-fluorophenyl)amino)carbonyl)phenyl)-1-piperazinyl)-2-methylphenoxy)methyl)-1-(1h-1,2,4-triazol-1-yl)-

    9. Chembl4650362

    10. Schembl17807161

    11. Glxc-25375

    12. Who 11612

    13. Hy-117766

    14. Cs-0067758

    15. (62 R,64 R)-62 -(2,4-difluorophenyl)-n-(4-fluorophenyl)-33 - Methyl-4-oxa-2(1,4)-piperazina-8(1)-(1,2,4)triazola6(4,2)-oxolana-1(1),3(1,4)-dibenzenaoctaphane-14 - Carboxamide

    16. 4-(4-(4-(((3r,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)-3-methylphenyl)piperazin-1-yl)-n-(4-fluorophenyl)benzamide

    17. 4-[4-[4-[[(3r,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-n-(4-fluorophenyl)benzamide

    2.4 Create Date
    2016-08-06
    3 Chemical and Physical Properties
    Molecular Weight 682.7 g/mol
    Molecular Formula C38H37F3N6O3
    XLogP36.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count10
    Exact Mass682.28792355 g/mol
    Monoisotopic Mass682.28792355 g/mol
    Topological Polar Surface Area84.8 Ų
    Heavy Atom Count50
    Formal Charge0
    Complexity1090
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1