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Ibrexafungerp

CAT: 0013-GTR19197056-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197056-02Size:5 mg
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Description
Ibrexafungerp is an orally bioavailable antifungal agent that inhibits β-1,3-glucan synthase, compromising fungal cell wall integrity. It is used in research for studying invasive fungal infections, demonstrating activity in both in vitro assays and in vivo animal models.
CAS Number
1207753-03-4
Product Name Alternative
SCY 078, SCY078, SCY-078, MK 3118, MK3118, MK-3118, GSK 5458448, GSK5458448
Field of Research
Infectious Disease & Virology, Pharmacology & Drug Discovery
Purity
99.65% (May vary between batches)
Smiles
C[C@@]12[C@]3 ([C@@] (C=4[C@@] ([C@]5 (C) [C@@] (C) (CC4) [C@H] (C (O) =O) [C@] ([C@@H] (C (C) C) C) (C) CC5) (CC3) [H]) (C[C@H] ([C@@H]1OC[C@] ([C@@] (C) (C) C) (C) N) N6C (=NC=N6) C=7C=CN=CC7) COC2) [H]
Molecular Formula
C44H67N5O4
Molecular Weight
730.03
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ibrexafungerp

Ibrexafungerp, also known as SCY-078 or MK-3118, is a novel enfumafungin derivative oral triterpene antifungal approved for the treatment of vulvovaginal candidiasis (VVC), also known as a vaginal yeast infection. It was developed out of a need to treat fungal infections that may have become resistant to echinocandins or azole antifungals. Ibrexafungerp is orally bioavailable compared to the echinocandins [caspofungin], [micafungin], and [anidulafungin]; which can only be administered parenterally. Similar to echinocandins, ibrexafungerp targets the fungal β-1,3-glucan synthase, which is not present in humans, limiting the chance of renal or hepatic toxicity. Ibrexafungerp was granted FDA approval on 1 June 2021.

CAS Number1207753-03-4
PubChem CID46871657
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
Molecular FormulaC44H67N5O4
Molecular Weight730.0
XLogP5.8
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count53
Formal Charge0
Complexity1430
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
InChI
InChI=1S/C44H67N5O4/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/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1
InChIKey
BODYFEUFKHPRCK-ZCZMVWJSSA-N
Chemical Structure
2D Structure
2D structure of Ibrexafungerp
CAS: 1207753-03-4
CID: 46871657
Formula: C44H67N5O4
MW: 730.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight730.0
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass729.51930564
Monoisotopic Mass729.51930564
Topological Polar Surface Area125 Ų
Heavy Atom Count53
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
C8697-1Ibrexafungerp
CS-O-60884Ibrexafungerp Citrate
HY-107126A-01Ibrexafungerp (citrate)
HY-107126BIbrexafungerp (phosphate)
RM-I345004-01Ibrexafungerp Impurity 4
RM-I345003-01Ibrexafungerp Impurity 3
RM-I345002-01Ibrexafungerp Impurity 2
RM-I345001-01Ibrexafungerp Impurity 1
RM-I345005-01Ibrexafungerp Impurity 5

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