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

General Information of Drug (ID: DR1447)
Drug Name
Roxatidine
Synonyms
Desacetyl-tzu-0460; IV9VHT3YUM; ROXATIDINE; Roxatidine (INN); Roxatidine [INN:BAN]; 2-hydroxy-N-(3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)acetamide; 2-hydroxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide; 2-hydroxy-n-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}acetamide; 78273-80-0; 97900-88-4; Acetamide, 2-hydroxy-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)-; C17H26N2O3; N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]hydroxyacetamide; N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}hydroxyacetamide; UNII-IV9VHT3YUM
Indication Gastro-oesophageal reflux disease [ICD11: DA22] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 306.4 Topological Polar Surface Area 61.8
Heavy Atom Count 22 Rotatable Bond Count 8
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
91276
CAS Number
78273-80-0
Formula
C17H26N2O3
Canonical SMILES
C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CO
InChI
1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21)
InChIKey
BCCREUFCSIMJFS-UHFFFAOYSA-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
Roxatidine M-10 DM017929 N. A. Unclear - Unclear 1 [2]
Roxatidine M-11 DM017930 N. A. Unclear - Unclear 1 [2]
Roxatidine M-12 DM017931 N. A. Unclear - Unclear 1 [2]
Roxatidine M4 DM015632
10220561
Unclear - Unclear 1 [2]
Roxatidine M4 Oxamic acid DM017928 N. A. Oxidation - Oxidation 1 [2]
Roxatidine O-Glucuronide DM017932 N. A. Conjugation - Glucuronidation 1 [2]
Roxatidine M5 DM015682
10444765
Unclear - Unclear 2 [2]
Roxatidine M2 DM015204
154971
Unclear - Unclear 3 [2]
Roxatidine M3 DM016378
86205784
Unclear - Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009602 Roxatidine Roxatidine M4 Unclear - Unclear Unclear [2]
MR009606 Roxatidine Roxatidine M4 Oxamic acid Oxidation - Oxidation Unclear [2]
MR009607 Roxatidine Roxatidine M-10 Unclear - Unclear Unclear [2]
MR009608 Roxatidine Roxatidine M-11 Unclear - Unclear Unclear [2]
MR009609 Roxatidine Roxatidine M-12 Unclear - Unclear Unclear [2]
MR009610 Roxatidine Roxatidine O-Glucuronide Conjugation - Glucuronidation Unclear [2]
MR009603 Roxatidine M4 Roxatidine M5 Unclear - Unclear CYP2A6 [2]
MR009604 Roxatidine M5 Roxatidine M2 Unclear - Unclear CYP2D6 [2]
MR009605 Roxatidine M5 Roxatidine M3 Unclear - Unclear CYP2D6 [2]
⏷ Show the Full List of 9 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2A6 (CYP2A6) DME0005 Homo sapiens
CP2A6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Unclear metabolic mechanism (DME-unclear) DME1251 Bacteroides fragilis Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1254 Bacteroides thetaiotaomicron Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1256 Bacteroides sartorii Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1257 Bifidobacterium longum Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1265 Escherichia coli Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1357 Alistipes indistinctus Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1363 Bacteroides cellulosilyticus Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1365 Bacteroides dorei Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1366 Bacteroides eggerthii Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1367 Bacteroides finegoldii Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1375 Bacteroides intestinalis Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1376 Bacteroides ovatus Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1377 Bacteroides pectinophilus Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1378 Bacteroides uniformis Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1379 Bacteroides stercoris Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1384 Bacteroides vulgatus Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1385 Bacteroides xylanisolvens Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1391 Bifidobacterium ruminatum Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1444 Odoribacter splanchnicus Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1445 Parabacteroides distasonis Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1446 Parabacteroides johnsonii Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1447 Parabacteroides merdae Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1449 Prevotella copri Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1452 Providencia alcalifaciens Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1454 Providencia stuartii Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1462 Salmonella enterica Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1467 Subdoligranulum variabile Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1470 Victivallis vadensis Not Available Not Available [3]
⏷ Show the Full List of 30  DME(s)
References
1 ClinicalTrials.gov (NCT02555852) Proton Pump Inhibitors and Risk of Community-acquired Pneumonia.
2 Cytochrome P450 enzymes involved in the metabolic pathway of the histamine 2 (H2)-receptor antagonist roxatidine acetate by human liver microsomes. Arzneimittelforschung. 2001;51(8):651-8.
3 Mapping human microbiome drug metabolism by gut bacteria and their genes. Nature. 2019 Jun;570(7762):462-467.

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