Ibrexafungerp

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MedKoo CAT#: 529121

CAS#: 1207753-03-4 (free base)

Description: Ibrexafungerp, also known as MK3118 or SCY078, is a glucan synthase inhibitor potentially for the treatment of candida infection and aspergillosis. Ibrexafungerp is the first representative of a novel class of structurally-distinct glucan synthase inhibitors, triterpenoids. It has shown activity against Aspergillus and Candida, including against multidrug-resistant (MDR) species Candida auris as well as Pneumocystis. It was approved in 2021 to treat vulvovaginal candidiasis in adult females and pediatric females who have begun menstruating.

Chemical Structure

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Ibrexafungerp
CAS# 1207753-03-4 (free base)
Instruction

Theoretical Analysis

MedKoo Cat#: 529121
Name: Ibrexafungerp
CAS#: 1207753-03-4 (free base)
Chemical Formula: C44H67N5O4
Exact Mass: 729.52
Molecular Weight: 730.050
Elemental Analysis: C, 72.39; H, 9.25; N, 9.59; O, 8.77

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales @medkoo.com or click below button.
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Related CAS #: 1207753-03-4 (free base)   1965291-08-0 (citrate)    

Synonym: MK-3118; SCY-078; MK3118; SCY078; MK 3118; SCY 078; ibrexafungerp;

IUPAC/Chemical Name: 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)-

InChi Key: BODYFEUFKHPRCK-ZCZMVWJSSA-N

InChi Code: 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

SMILES Code: O=C([C@@H]([C@]1(C)CC=C23)[C@]([C@H](C)C(C)C)(C)CC[C@]1(C)[C@@]2([H])CC[C@]4([H])[C@]53COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](N6N=CN=C6C7=CC=NC=C7)C5)O

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info:

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 730.05 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol:
In vitro protocol:
In vivo protocol:

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1: Lepak AJ, Marchillo K, Andes DR. Pharmacodynamic target evaluation of a novel oral glucan synthase inhibitor, SCY-078 (MK-3118), using an in vivo murine invasive candidiasis model. Antimicrob Agents Chemother. 2015 Feb;59(2):1265-72. doi: 10.1128/AAC.04445-14. PubMed PMID: 25512406; PubMed Central PMCID: PMC4335824.

2: Jiménez-Ortigosa C, Paderu P, Motyl MR, Perlin DS. Enfumafungin derivative MK-3118 shows increased in vitro potency against clinical echinocandin-resistant Candida Species and Aspergillus species isolates. Antimicrob Agents Chemother. 2014;58(2):1248-51. doi: 10.1128/AAC.02145-13. PubMed PMID: 24323472; PubMed Central PMCID: PMC3910825.

3: Pfaller MA, Messer SA, Motyl MR, Jones RN, Castanheira M. Activity of MK-3118, a new oral glucan synthase inhibitor, tested against Candida spp. by two international methods (CLSI and EUCAST). J Antimicrob Chemother. 2013 Apr;68(4):858-63. doi: 10.1093/jac/dks466. PubMed PMID: 23190764.

4: Pfaller MA, Messer SA, Motyl MR, Jones RN, Castanheira M. In vitro activity of a new oral glucan synthase inhibitor (MK-3118) tested against Aspergillus spp. by CLSI and EUCAST broth microdilution methods. Antimicrob Agents Chemother. 2013 Feb;57(2):1065-8. doi: 10.1128/AAC.01588-12. PubMed PMID: 23229479; PubMed Central PMCID: PMC3553681.

5: Lamoth F, Alexander BD. Antifungal activities of SCY-078 (MK-3118) and standard antifungal agents against clinical non-Aspergillus mold isolates. Antimicrob Agents Chemother. 2015 Jul;59(7):4308-11. doi: 10.1128/AAC.00234-15. PubMed PMID: 25896696; PubMed Central PMCID: PMC4468689.

6: Hector RF, Bierer DE. New β-glucan inhibitors as antifungal drugs. Expert Opin Ther Pat. 2011 Oct;21(10):1597-610. doi: 10.1517/13543776.2011.603899. Review. PubMed PMID: 21787240.

7: Wring SA, Randolph R, Park S, Abruzzo G, Chen Q, Flattery A, Garrett G, Peel M, Outcalt R, Powell K, Trucksis M, Angulo D, Borroto-Esoda K. SCY-078 A First in Class Orally Active Antifungal Glucan Synthesis Inhibitor: Pre-Clinical Pharmacokinetics and Pharmacodynamic Target in Murine Models of Disseminated Candidiasis. Antimicrob Agents Chemother. 2017 Jan 30. pii: AAC.02068-16. doi: 10.1128/AAC.02068-16. [Epub ahead of print] PubMed PMID: 28137806.

8: Walker K. Interscience Conference on Antimicrobial Agents and Chemotherapy - 50th Annual Meeting - Research on Promising New Agents: Part 2. IDrugs. 2010 Nov;13(11):746-8. PubMed PMID: 21046516.