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]
Affected Organisms
Candida albicans and other yeasts
ATC Code
J02AX07: Ibrexafungerp
J02AX: Other antimycotics for systemic use
J02A: ANTIMYCOTICS FOR SYSTEMIC USE
J02: ANTIMYCOTICS FOR SYSTEMIC USE
J: ANTIINFECTIVES FOR SYSTEMIC USE
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) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
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
PubChem CID
46871657
CAS Number
1207753-03-4
UNII
A92JFM5XNU
DrugBank ID
DB12471
TTD ID
D07INL
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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]
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.