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

General Information of Drug (ID: DR1488)
Drug Name
BAF-312
Synonyms
Mayzent (TN); NVP-BAF312-AEA; SB16681; Siponimod fumarate; Siponimod fumarate (USAN); Siponimod fumarate [USAN]; Siponimod fumaric acid (JAN); Siponimod hemifumarate; Z7G02XZ0M6; 1234627-85-0; D11072; UNII-Z7G02XZ0M6
Indication Multiple sclerosis [ICD11: 8A40] Phase 3 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 1149.3 Topological Polar Surface Area 199
Heavy Atom Count 82 Rotatable Bond Count 20
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 20
Cross-matching ID
PubChem CID
46700777
PubChem SID
98458070 ; 136350018
CAS Number
1234627-85-0
TTD Drug ID
D07FKQ
Formula
C62H74F6N4O10
Canonical SMILES
CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O.CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O.C(=CC(=O)O)C(=O)O
InChI
1S/2C29H35F3N2O3.C4H4O4/c2*1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32;5-3(6)1-2-4(7)8/h2*9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36);1-2H,(H,5,6)(H,7,8)/b2*33-19+;2-1+
InChIKey
JNLIKIBISICTMS-PEJBKAKVSA-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
Siponimod M1 DM002478
154689102
Unclear - Unclear 1 [2]
Siponimod M17 DM002479
155491262
Unclear - Unclear 1 [2]
Siponimod M2 DM002480
145349420
Unclear - Unclear 1 [2]
Siponimod M5 DM002471
146048038
Oxidation - Hydroxylation 1 [2]
Siponimod M6 DM002476
155928780
Oxidation - Hydroxylation 1 [2]
Siponimod M7 DM017933 N. A. Oxidation - Hydroxylation 1 [2]
Siponimod M1 DM002478
154689102
Unclear - Unclear 2 [2]
Siponimod M3 DM002473
146048030
Conjugation - Glucuronidation 2 [2]
Siponimod M4a DM017936 N. A. Oxidation - Sulfonation 2 [2]
Siponimod M4b DM017934 N. A. Oxidation - Sulfonation 2 [2]
Siponimod M4c DM017935 N. A. Oxidation - Sulfonation 2 [2]
Siponimod M8 DM002481
165412045
Unclear - Unclear 2 [2]
Siponimod M8 DM002481
165412045
Unclear - Unclear 3 [2]
⏷ Show the Full List of 13  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009611 BAF-312 Siponimod M2 Unclear - Unclear Unclear [2]
MR009614 BAF-312 Siponimod M7 Oxidation - Hydroxylation CYP3A4 ... [2]
MR009616 BAF-312 Siponimod M6 Oxidation - Hydroxylation CYP3A4 ... [2]
MR009618 BAF-312 Siponimod M5 Oxidation - Hydroxylation CYP3A4 ... [2]
MR009621 BAF-312 Siponimod M1 Unclear - Unclear Unclear [2]
MR009622 BAF-312 Siponimod M17 Unclear - Unclear Unclear [2]
MR009612 Siponimod M2 Siponimod M1 Unclear - Unclear Unclear [2]
MR009619 Siponimod M5 Siponimod M4a Oxidation - Sulfonation Unclear [2]
MR009620 Siponimod M5 Siponimod M3 Conjugation - Glucuronidation Unclear [2]
MR009617 Siponimod M6 Siponimod M4c Oxidation - Sulfonation Unclear [2]
MR009615 Siponimod M7 Siponimod M4b Oxidation - Sulfonation Unclear [2]
MR009613 Siponimod M1 Siponimod M8 Unclear - Unclear Unclear [2]
⏷ Show the Full List of 12 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT01665144) Exploring the Efficacy and Safety of Siponimod in Patients With Secondary Progressive Multiple Sclerosis (EXPAND).
2 Metabolism and disposition of siponimod, a novel selective S1P1/S1P5 agonist, in healthy volunteers and in vitro identification of human cytochrome P450 enzymes involved in its oxidative metabolism. Drug Metab Dispos. 2018 Jul;46(7):1001-1013.

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