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    Ibrexafungerp Citrate

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    2D Structure
    Also known as: Scy-078 citrate, M4nu2sdx3e, Ibrexafungerp citrate [usan], 1965291-08-0, Ibrexafungerp citrate (usan), Brexafemme
    Molecular Formula
    C50H75N5O11
    Molecular Weight
    922.2  g/mol
    InChI Key
    WKIRTJACGBEXBZ-FQGZCCSZSA-N
    FDA UNII
    M4NU2SDX3E
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
    2.1.2 InChI
    InChI=1S/C44H67N5O4.C6H8O7/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+;/m1./s1
    2.1.3 InChI Key
    WKIRTJACGBEXBZ-FQGZCCSZSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C)C1(CCC2(C3CCC4C5(COCC4(C3=CCC2(C1C(=O)O)C)CC(C5OCC(C)(C(C)(C)C)N)N6C(=NC=N6)C7=CC=NC=C7)C)C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    C[C@H](C(C)C)[C@]1(CC[C@@]2([C@H]3CC[C@H]4[C@]5(COC[C@]4(C3=CC[C@]2([C@@H]1C(=O)O)C)C[C@H]([C@@H]5OC[C@@](C)(C(C)(C)C)N)N6C(=NC=N6)C7=CC=NC=C7)C)C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    M4NU2SDX3E
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Brexafemme

    2. Ibrexafungerp

    3. Mk-3118

    4. Scy-078

    2.3.2 Depositor-Supplied Synonyms

    1. Scy-078 Citrate

    2. M4nu2sdx3e

    3. Ibrexafungerp Citrate [usan]

    4. 1965291-08-0

    5. Ibrexafungerp Citrate (usan)

    6. Brexafemme

    7. Unii-m4nu2sdx3e

    8. Chembl4298168

    9. Glxc-26020

    10. Ibrexafungerp Citrate [who-dd]

    11. Ibrexafungerp Citrate [orange Book]

    12. D11545

    13. (1s,4ar,6as,7r,8r,10ar,10br,12ar,14r,15r)-15-((2r)- 2-amino-2,3,3-trimethylbutoxy)-1,6a,8,10a-tetramethyl-8- ((2r)-3-methylbutan-2-yl)-14-(5-(pyridin-4-yl)-1h-1,2,4- Triazol-1-yl)-1,6,6a,7,8,9,10,10a,10b,11,12,12a-dodecahydro-2h,4h-1,4a-propanophenanthro(1,2-c)pyran-7-carboxylic Acid Compound With 2-hydroxypropane-1,2,3-tricarboxylic Acid (1:1)

    14. 4h-1,4a-propano-2h-phenanthro(1,2-c)pyran-7-carboxylic Acid, 15-((2r)-2-amino-2,3,3-trimethylbutoxy)-8-((1r)-1,2-dimethylpropyl)-1,6,6a,7,8,9,10,10a,10b,11,12,12a-dodecahydro-1,6a,8,10a-tetramethyl-14-(5-(4-pyridinyl)-1h-1,2,4-triazol-1-yl)-, (1s,4ar,6as

    15. 4h-1,4a-propano-2h-phenanthro(1,2-c)pyran-7-carboxylic Acid, 15-((2r)-2-amino-2,3,3-trimethylbutoxy)-8-((1r)-1,2-dimethylpropyl)-1,6,6a,7,8,9,10,10a,10b,11,12,12a-dodecahydro-1,6a,8,10a-tetramethyl-14-(5-(4-pyridinyl)-1h-1,2,4-triazol-1-yl)-, (1s,4ar,6as,7r,8r,10ar,10br,12ar,14r,15r)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

    2.4 Create Date
    2019-03-24
    3 Chemical and Physical Properties
    Molecular Weight 922.2 g/mol
    Molecular Formula C50H75N5O11
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count14
    Exact Mass921.54630823 g/mol
    Monoisotopic Mass921.54630823 g/mol
    Topological Polar Surface Area258 Ų
    Heavy Atom Count66
    Formal Charge0
    Complexity1650
    Isotope Atom Count0
    Defined Atom Stereocenter Count12
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antifungal Agents

    Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues. (See all compounds classified as Antifungal Agents.)