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Ibrexafungerp

CAT: 0804-HY-107126-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-107126-03Size:10 mg
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Description
Ibrexafungerp (MK 3118) is an orally active β-1,3-glucan synthesis inhibitor, with potential antifungal activity. Ibrexafungerp can be used for research of Candida and Aspergillus infections[1].
CAS Number
1207753-03-4
Product Name Alternative
MK 3118; SCY-078
UNSPSC
12352005
Hazard Statement
H302, H312, H332
Target
Fungal
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/ibrexafungerp.html
Purity
99.83
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
C[C@@]12[C@@](CC3)([H])[C@@](C[C@](N4C(C5=CC=NC=C5)=NC=N4)([H])[C@@H]1OC[C@](C)(N)C(C)(C)C)(COC2)C([C@@]3([H])[C@]6(CC[C@]7(C)[C@H](C)C(C)C)C)=CC[C@]6([C@@H]7C(O)=O)C
Molecular Formula
C44H67N5O4
Molecular Weight
730.03
Precautions
H302, H312, H332
References & Citations
[1]James M Apgar, et al. Ibrexafungerp: An orally active β-1,3-glucan synthesis inhibitor. Bioorg Med Chem Lett. 2021 Jan 15;32:127661. |[2]Mahmoud Ghannoum, et al. Ibrexafungerp: A Novel Oral Triterpenoid Antifungal in Development for the Treatment of Candida auris Infections. Antibiotics (Basel) . 2020 Aug 25;9 (9) :539. |[3]Stephen A Wring, et al. Preclinical Pharmacokinetics and Pharmacodynamic Target of SCY-078, a First-in-Class Orally Active Antifungal Glucan Synthesis Inhibitor, in Murine Models of Disseminated Candidiasis. Antimicrob Agents Chemother. 2017 Mar 24;61 (4) :e02068-16. |[4]Ghannoum M, et al. Efficacy of Ibrexafungerp (SCY-078) against Candida auris in an In Vivo Guinea Pig Cutaneous Infection Model. Antimicrob Agents Chemother. 2020 Sep 21;64 (10) :e00854-20. |[5]Arendrup MC, et al. In Vitro Activity of Ibrexafungerp (SCY-078) against Candida auris Isolates as Determined by EUCAST Methodology and Comparison with Activity against C. albicans and C. glabrata and with the Activities of Six Comparator Agents. Antimicrob Agents Chemother. 2020 Feb 21;64 (3) :e02136-19.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched

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

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