Details of the Drug

General Information of Drug (ID: DMK1IPV)

Drug Name

Ibrexafungerp

Synonyms

SCY-078

Indication

Disease Entry	ICD 11	Status	REF
Vulvovaginal Candidiasis	1F23.10	Approved	[1]
Invasive candidiasis	1F23	Phase 3	[2]
Fungal infection	1F29-1F2F	Phase 2	[3]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

730

Logarithm of the Partition Coefficient (xlogp)

5.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption AUC: The area under the plot of plasma concentration (AUC) of drug is 6832 mcgh/L [4]
Absorption Cmax: The maximum plasma concentration (Cmax) of drug is 435 mcg/L [4]
Absorption Tmax: The time to maximum plasma concentration (Tmax) is 4-6 h [4]
Clearance: The clearance of drug is 53.6 L/h [4]
Elimination: 90% of a radiolabelled oral dose of is recovered in the feces, with 51% as the unchanged parent drug, and only 1% of a radiolabelled oral dose is recovered in the urine [5]
Half-life: The concentration or amount of drug in body reduced by one-half in 20 hours [4]
Metabolism: The drug is metabolized via the CYP3A4 before glucuronide or sulfate conjugation of the hydroxyl group before elimination [6]
Vd: The volume of distribution (Vd) of drug is 600 L [5]

Chemical Identifiers

Formula: C44H67N5O4
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
Canonical 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

Cross-matching ID

Combinatorial Drugs (CBD)

Repurposed Drugs (RPD)

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fungal 1,3-beta-glucan synthase (Fung GSC2)	TT0SFXH	FKS2_YEAST	Inhibitor	[7]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	FDA Approved Drug Products from FDA Official Website. 2022. Application Number: 214900.
2	ClinicalTrials.gov (NCT03059992) Study to Evaluate the Efficacy and Safety of Ibrexafungerp in Patients With Fungal Diseases That Are Refractory to or Intolerant of Standard Antifungal Treatment (FURI). U.S. National Institutes of Health.
3	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800031918)
4	Clinical Pharmacokinetics and Drug-Drug Interaction Potential for Coadministered SCY-078, an Oral Fungicidal Glucan Synthase Inhibitor, and Tacrolimus. Clin Pharmacol Drug Dev. 2019 Jan;8(1):60-69. doi: 10.1002/cpdd.588. Epub 2018 Jun 27.
5	FDA Approved Drug Products: Brexafemme (Ibrexafungerp) Oral Tablet
6	Malatkova P, Havlikova L, Wsol V: The role of carbonyl reducing enzymes in oxcarbazepine in vitro metabolism in man. Chem Biol Interact. 2014 Sep 5;220:241-7. doi: 10.1016/j.cbi.2014.07.005. Epub 2014 Jul 22.
7	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.