Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1833)
Drug Name
MK-3118
Synonyms Ibrexafungerp; Ibrexafungerp (USAN); Ibrexafungerp [USAN]; MK-3118; SCHEMBL3479266; SCY-078; WHO 10597; 1207753-03-4; A92JFM5XNU; BODYFEUFKHPRCK-ZCZMVWJSSA-N; D11544; DB12471; UNII-A92JFM5XNU
Indication Candidiasis [ICD11: 1F23] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 730 Topological Polar Surface Area 125
Heavy Atom Count 53 Rotatable Bond Count 9
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
46871657
CAS Number
1207753-03-4
TTD Drug ID
D0GW6Q
Formula
C44H67N5O4
Canonical SMILES
CC(C)C(C)C1(CCC2(C3CCC4C5(COCC4(C3=CCC2(C1C(=O)O)C)CC(C5OCC(C)(C(C)(C)C)N)N6C(=NC=N6)C7=CC=NC=C7)C)C)C
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Unclear DM009999 N. A. Oxidation - Hydroxylation 1 [3]
Unclear DM009999 N. A. Conjugation - Sulfation 2 [4]
Unclear DM009999 N. A. Conjugation - Glucuronidation 2 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012690 MK-3118 Unclear Oxidation - Hydroxylation CYP3A4 [3]
MR012691 Unclear Unclear Conjugation - Glucuronidation Unclear [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800031918)
2 Lack of impact by SCY-078, a first-in-class oral fungicidal glucan synthase inhibitor, on the pharmacokinetics of rosiglitazone, a substrate for CYP450 2C8, supports the low risk for clinically relevant metabolic drug-drug interactions. J Clin Pharmacol. 2018 Oct;58(10):1305-1313.
3 Ibrexafungerp: A Novel Oral Triterpenoid Antifungal in Development for the Treatment of Candida auris Infections
4 LABEL:BREXAFEMME- ibrexafungerp tablet, film coated

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