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

General Information of Drug (ID: DR1030)
Drug Name
Mequitazine
Synonyms
Instotal; LM 209; LM-209; Mequitazina; Mequitazina [INN-Spanish]; Mequitazina [Spanish]; Mequitazine [INN:BAN:DCF:JAN]; Mequitazinum; Mequitazinum [INN-Latin]; Metaplexan; Mircol; Primalan; Vigigan; Virginan; Zesulan; mequitazine; (R)-(+)-Mequitazine; 10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine; 10-(3-Quinuclidinylmethyl)phenothiazine; 10-(Quinuclidin-3-ylmethyl)-10H-phenothiazine; 29216-28-2; 3-Methylquinuclidinyl-10-phenothiazine; Butix; EINECS 249-521-7; NSC 303612; Phenothiazine, 10-(3-quinuclidinylmethyl)-
Indication Allergic rhinitis [ICD11: CA08] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 322.5 Topological Polar Surface Area 31.8
Heavy Atom Count 23 Rotatable Bond Count 2
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
4066
PubChem SID
453325 ; 583144 ; 7366094 ; 7848387 ; 8141047 ; 8152552 ; 10320045 ; 10517343 ; 11406959 ; 14850608 ; 16617285 ; 26665232 ; 29223177 ; 46505779 ; 48416221 ; 50006661 ; 53787706 ; 56320321 ; 57322124 ; 57962172 ; 78247115 ; 81093314 ; 85209426 ; 87244027 ; 92714662 ; 103267575 ; 103815311 ; 104305332 ; 104972177 ; 117404379 ; 124799813 ; 124894252 ; 125347181 ; 126623962 ; 126655271 ; 126669303 ; 128089981 ; 131309176 ; 134338335 ; 134997033 ; 137267684 ; 140724147 ; 142143428 ; 144207197 ; 160964405 ; 163121882 ; 164761785 ; 164814342 ; 170005238 ; 170465794
ChEBI ID
CHEBI:31821
CAS Number
29216-28-2
TTD Drug ID
D09IMS
Formula
C20H22N2S
Canonical SMILES
C1CN2CCC1C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53
InChI
1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
InChIKey
HOKDBMAJZXIPGC-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
Hydroxy-Mequitazine DM005475 N. A. Oxidation - Hydrolyzationn 1 [2]
Mequitazine S-oxide DM005474
162426
Oxidation - S-oxidation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005828 Mequitazine Mequitazine S-oxide Oxidation - S-oxidation CYP2D6 [2]
MR005829 Mequitazine Hydroxy-Mequitazine Oxidation - Hydrolyzationn CYP2D6 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
References
1 Analogue-based Drug Discovery. Edited by IUPAC, Janos Fischer, C.Robin Ganellin. Page: 548.
2 Oxidation of histamine H1 antagonist mequitazine is catalyzed by cytochrome P450 2D6 in human liver microsomes. J Pharmacol Exp Ther. 1998 Feb;284(2):437-42.

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