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Chemistry

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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

Ibrexafungerp Citrate

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 Formula	C₅₀H₇₅N₅O₁₁
Molecular Weight	922.2 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	14
Exact Mass	921.54630823 g/mol
Monoisotopic Mass	921.54630823 g/mol
Topological Polar Surface Area	258 Å²
Heavy Atom Count	66
Formal Charge	0
Complexity	1650
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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.)

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