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

General Information of Drug (ID: DR5371)
Drug Name
Ozanimod
Synonyms
1306760-87-1; Ozanimod (RPC1063); UNII-Z80293URPV; Z80293URPV; (S)-5-(3-(1-((2-hydroxyethyl)amino)-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl)-2-isopropoxybenzonitrile; Ozanimod [USAN:INN]; Ozanimod (USAN/INN); SCHEMBL2195490; GTPL8709; CHEMBL3707247; 5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile; EX-A1316; s7952; ZINC116109867; AKOS026674086; DB12612; CS-5070; HY-12288; AC-29883; Benzonitrile, 5-(3-((1
Indication Multiple sclerosis [ICD11: 8A40] Approved [1]
Lung cancer [ICD11: ICD11: 2C25] Phase 3 [2]
Ulcerative colitis [ICD11: ICD11: DD71] Phase 3 [3]
Crohn disease [ICD11: ICD11: DD70] Phase 2 [4]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 404.5 Topological Polar Surface Area 104
Heavy Atom Count 30 Rotatable Bond Count 7
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
52938427
CAS Number
1306760-87-1
TTD Drug ID
D07EDB
Formula
C23H24N4O3
Canonical SMILES
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@@H](C4=CC=C3)NCCO)C#N
InChI
InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1
InChIKey
XRVDGNKRPOAQTN-FQEVSTJZSA-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
CC1084037 DM005133 N. A. Unclear 1 [6]
CC112273 DM005132
142470713
Unclear 1 [6]
RP101075 DM005131
52938426
Oxidation - N-Dealkylation 1 [5]
RP101988 DM005124 N. A. Unclear 1 [5]
CC112273 DM005132
142470713
Unclear 2 [6]
RP101075 DM005131
52938426
Unclear 2 [5]
RP101442 DM005134
52939166
Unclear 2 [5]
RP112289 DM005137 N. A. Unclear 2 [5]
RP112374 DM005138
154584986
Unclear 2 [5]
RP112479 DM005125
165412043
Unclear 2 [5]
CC1084037 DM005133 N. A. Unclear 3 [6]
CC112273 DM005132
142470713
Unclear 3 [6]
RP101442 DM005134
52939166
Unclear 3 [5]
RP101509 DM005135 N. A. Unclear 3 [5]
RP112289 DM005137 N. A. Unclear 3 [5]
RP112480 DM005126
154585047
Unclear 3 [5]
RP112509 DM005136 N. A. Unclear 3 [5]
CC1084037 DM005133 N. A. Unclear 4 [6]
RP101124 DM005127
21956832
Unclear 4 [5]
RP101509 DM005135 N. A. Unclear 4 [5]
RP112509 DM005136 N. A. Unclear 4 [5]
RP112402 DM005130
154585051
Unclear 5 [5]
RP112533 DM005128
11137463
Unclear 5 [5]
RP112253-glucuronide DM005129 N. A. Unclear 6 [5]
⏷ Show the Full List of 24  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005559 Ozanimod RP101988 Unclear ADH5 ... [5]
MR005573 Ozanimod RP101075 Oxidation - N-Dealkylation CYP3A4 [5]
MR005575 Ozanimod CC1084037 Unclear Unclear [6]
MR005576 Ozanimod CC112273 Unclear Unclear [6]
MR014019 RP101075 CC112273 Unclear NAT2 ... [6]
MR014021 RP101075 RP101442 Unclear Unclear [5]
MR014024 RP101075 RP112289 Unclear CYP3A4 ... [5]
MR005560 RP101988 RP112479 Unclear Unclear [5]
MR005566 RP101988 RP101075 Unclear Unclear [5]
MR005574 RP101988 RP112374 Unclear Unclear [5]
MR014020 CC112273 CC1084037 Unclear CYP2C8 ... [6]
MR005567 RP101075 CC112273 Unclear NAT2 ... [6]
MR005569 RP101075 RP101442 Unclear Unclear [5]
MR005572 RP101075 RP112289 Unclear CYP3A4 ... [5]
MR014022 RP101442 RP101509 Unclear CYP2C8 ... [5]
MR014023 RP101442 RP112509 Unclear CYP2C8 ... [5]
MR005561 RP112479 RP112480 Unclear Unclear [5]
MR005568 CC112273 CC1084037 Unclear CYP2C8 ... [6]
MR005570 RP101442 RP101509 Unclear CYP2C8 ... [5]
MR005571 RP101442 RP112509 Unclear CYP2C8 ... [5]
MR005562 RP112480 RP101124 Unclear Unclear [5]
MR005563 RP101124 RP112533 Unclear Unclear [5]
MR005565 RP101124 RP112402 Unclear Unclear [5]
MR005564 RP112533 RP112253-glucuronide Unclear Unclear [5]
⏷ Show the Full List of 24 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Alcohol dehydrogenase class-III (ADH5) DME0132 Homo sapiens
ADHX_HUMAN
1.1.1.1
[5]
Aldehyde dehydrogenase 2 (ALDH2) DME0077 Homo sapiens
ALDH2_HUMAN
1.2.1.3
[5]
Aldo-keto reductase 1C1 (AKR1C1) DME0197 Homo sapiens
AK1C1_HUMAN
1.1.1.149
[6]
Aldo-keto reductase 1C2 (AKR1C2) DME0233 Homo sapiens
AK1C2_HUMAN
1.1.1.357
[6]
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[5]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[6]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[5]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[5]
Monoamine oxidase type B (MAO-B) DME0045 Homo sapiens
AOFB_HUMAN
1.4.3.4
[6]
N-acetyltransferase 2 (NAT2) DME0051 Homo sapiens
ARY2_HUMAN
2.3.1.5
[6]
⏷ Show the Full List of 10  DME(s)
References
1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
2 ClinicalTrials.gov (NCT02294058) Phase 3 Study of RPC1063 in Relapsing MS. U.S. National Institutes of Health.
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5 Absorption, Metabolism, and Excretion, In Vitro Pharmacology, and Clinical Pharmacokinetics of Ozanimod, a Novel Sphingosine 1-Phosphate Receptor Modulator
6 DrugBank(Pharmacology-Metabolism):Ozanimod

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