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

General Information of Drug (ID: DR1872)
Drug Name
EMD-128130
Synonyms
Sarizotan; Sarizotan [INN]; ZINC21067; (R)-(-)-2-[5-(4-fluorophenyl)-3-pyridylmethylaminomethyl]chroman; (r)-(+)-2-[5-(4-fluorphenyl)-3-pyridylmethylaminomethyl]-chromane; 1-(5-(4-Fluorophenyl)pyridin-3-yl)-N-((2R)-3,4,4a,8a-tetrahydro-2H-chromen-2-ylmethyl)methanamine; 3-Pyridinemethanamine, 5-(4-fluorophenyl)-N-(((2R)-3,4,4a,8a-tetrahydro-2H-1-benzopyran-2-yl)methyl)-; 351862-32-3; 467LU0UCUW; AC1OCFD8; ACM177975085; BDBM50027256; CHEMBL220808; HKFMQJUJWSFOLY-OAQYLSRUSA-N; SCHEMBL120080; UNII-467LU0UCUW
Indication Rett syndrome [ICD11: LD90] Phase 2/3 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 348.4 Topological Polar Surface Area 34.2
Heavy Atom Count 26 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
6918388
CAS Number
351862-32-3
TTD Drug ID
D0W5EH
Formula
C22H21FN2O
Canonical SMILES
C1CC2=CC=CC=C2OC1CNCC3=CC(=CN=C3)C4=CC=C(C=C4)F
InChI
1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1
InChIKey
HKFMQJUJWSFOLY-OAQYLSRUSA-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
EMD 329989 DM005664
10155672
Oxidation - Hydrolyzationn 1 [1]
Sarizotan metabolite M203 DM005666
15541798
Conjugation - Glycosylation 1 [2]
Sarizotan metabolite M364A DM005667
129837404
Oxidation - Hydrolyzationn 1 [1]
Sarizotan metabolite M364D DM005669
165412019
Oxidation - Monohydroxylation 1 [1]
Sarizotan metabolite M203 DM005666
15541798
Unclear 2 [1]
Sarizotan metabolite M217 DM005668
11378949
Oxidation - Oxidationn 2 [2]
Sarizotan metabolite M362 DM005665 N. A. Oxidation - Oxidationn 2 [1]
Sarizotan metabolite M203 DM005666
15541798
Unclear 3 [1]
Sarizotan metabolite M217 DM005668
11378949
Oxidation - Oxidationn 3 [1]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006041 EMD-128130 EMD 329989 Oxidation - Hydrolyzationn CYP1A2 ... [1]
MR006045 EMD-128130 Sarizotan metabolite M364A Oxidation - Hydrolyzationn CYP2C9 ... [1]
MR006048 EMD-128130 Sarizotan metabolite M364D Oxidation - Monohydroxylation CYP3A4 ... [1]
MR006050 EMD-128130 Sarizotan metabolite M203 Conjugation - Glycosylation CYP1A2 ... [2]
MR006042 EMD 329989 Sarizotan metabolite M362 Oxidation - Oxidationn CYP3A4 [1]
MR006043 EMD 329989 Sarizotan metabolite M203 Unclear Unclear [1]
MR006046 Sarizotan metabolite M364A Sarizotan metabolite M203 Unclear Unclear [1]
MR006049 Sarizotan metabolite M364D Sarizotan metabolite M203 Unclear Unclear [1]
MR006047 Sarizotan metabolite M203 Sarizotan metabolite M217 Oxidation - Oxidationn CYP1A2 [1]
MR006044 Sarizotan metabolite M362 Sarizotan metabolite M203 Unclear Unclear [1]
⏷ Show the Full List of 10 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[1]
Cytochrome P450 2A6 (CYP2A6) DME0005 Homo sapiens
CP2A6_HUMAN
1.14.14.1
[1]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[1]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[1]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[1]
References
1 In vitro characterization of sarizotan metabolism: hepatic clearance, identification and characterization of metabolites, drug-metabolizing enzyme identification, and evaluation of cytochrome p450 inhibition. Drug Metab Dispos. 2010 Jun;38(6):905-16.
2 Bioactivity and metabolism of trans-resveratrol orally administered to Wistar rats

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