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

General Information of Drug (ID: DR1405)
Drug Name
Repinotan
Synonyms
Bay-x-3702; Repinotan; Repinotan (BAYx3702); Repinotan [INN]; SCHEMBL678644; YGYBFMRFXNDIPO-QGZVFWFLSA-N; ZINC1552489; (-)-2-(4-(((R)-2-Chromanylmethyl)amino)butyl)-1,2-benzisothiazolin-3-one 1,1-dioxide; (-)-2-(4-(((R)-2-Chromanylmethyl)amino)butyl)-1,2-benzisothiazolin-3-one, 1,1-dioxide, (R)-; 05PB82Z52L; 144980-29-0; 2-[4-[[(2R)-chroman-2-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one; AC1L55ZL; CHEMBL1614652; DTXSID80162857; GTPL95; UNII-05PB82Z52L
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 400.5 Topological Polar Surface Area 84.1
Heavy Atom Count 28 Rotatable Bond Count 7
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
198757
PubChem SID
10263022 ; 14903639 ; 14903640 ; 33518394 ; 50501990 ; 57399163 ; 113468514 ; 123096754 ; 129794336 ; 134339744 ; 135142362 ; 135650895 ; 137249442 ; 140233804 ; 162223539 ; 179149941 ; 198975668 ; 223800757 ; 226973463
CAS Number
144980-29-0
TTD Drug ID
D03FKF
Formula
C21H24N2O4S
Canonical SMILES
C1CC2=CC=CC=C2OC1CNCCCCN3C(=O)C4=CC=CC=C4S3(=O)=O
InChI
1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/t17-/m1/s1
InChIKey
YGYBFMRFXNDIPO-QGZVFWFLSA-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
Unclear DM009999 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006357 Repinotan Unclear Unclear 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 The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY. Nucleic Acids Res. 2020 Jan 8;48(D1):D1006-D1021. (Ligand id: 95).
2 Evaluation of interethnic differences in repinotan pharmacokinetics by using population approach. Drug Metab Pharmacokinet. 2006 Feb;21(1):61-9.

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