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

General Information of Drug (ID: DR0238)
Drug Name
MJ-13105
Synonyms
Bucindolol; Bucindolol [INN:BAN]; Bucindololum; Bucindololum [INN-Latin]; 2-(2-Hydroxy-3-((2-(1H-indol-3-yl)-1,1-dimethylethyl)amino)propoxy)benzonitrile; 2-(3-((1-(1H-Indol-3-yl)-2-methylpropan-2-yl)amino)-2-hydroxypropoxy)benzonitrile; 2-[2-Hydroxy-3-[2-(indol-3-yl)-1,1-dimethylethylamino]propoxy]benzonitrile; 71119-11-4; Benzonitrile, 2-(2-hydroxy-3-((2-(1H-indol-3-yl)-1,1-dimethylethyl)amino)propoxy)-; C22H25N3O2; CHEMBL321582; DSSTox_CID_26744; DSSTox_GSID_46744; DSSTox_RID_81872; NCGC00167817-01
Indication Atrial fibrillation [ICD11: BC81] Phase 2/3 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 363.5 Topological Polar Surface Area 81.1
Heavy Atom Count 27 Rotatable Bond Count 8
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
51045
CAS Number
71119-11-4
TTD Drug ID
D03MZJ
Formula
C22H25N3O2
Canonical SMILES
CC(C)(CC1=CNC2=CC=CC=C21)NCC(COC3=CC=CC=C3C#N)O
InChI
1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3
InChIKey
FBMYKMYQHCBIGU-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
5-hydroxybucindolol DM005678
127360
Oxidation - Hydrolyzationn 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006059 MJ-13105 5-hydroxybucindolol 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
[1]
References
1 Application of substrate depletion assay to evaluation of CYP isoforms responsible for stereoselective metabolism of carvedilol. Drug Metab Pharmacokinet. 2016 Dec;31(6):425-432.
2 The pharmacokinetics of bucindolol and its major metabolite in essential hypertension

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.