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

General Information of Drug (ID: DR0357)
Drug Name
Cloranolol
Synonyms
Chloranolol-d9; Cloranolol; Cloranolol (INN); Cloranolol [INN]; Cloranolol-d9; Cloranololum; Cloranololum [INN-Latin]; Tobanum-d9; chloranolol; chlorpropanol; 1-(2,5-dichlorophenoxy)-3-tertiary-butylamino-2-propanol; 1-(tert-Butylamino)-3-(2,5-dichlorophenoxy)-2-propanol; 1-(tert-butylamino)-3-(2,5-dichlorophenoxy)propan-2-ol; 2-Propanol, 1-(2,5-dichlorophenoxy)-3-((1,1-dimethylethyl)amino)-; 39563-28-5; AC1L240Q; C13H19Cl2NO2; CHEBI:135217; CHEMBL156791; Gyki 41099; SCHEMBL80493; tobanum, hydrochloride, (+-)-isomer
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 292.2 Topological Polar Surface Area 41.5
Heavy Atom Count 18 Rotatable Bond Count 6
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
65814
ChEBI ID
CHEBI:135217
CAS Number
39563-28-5
Formula
C13H19Cl2NO2
Canonical SMILES
CC(C)(C)NCC(COC1=C(C=CC(=C1)Cl)Cl)O
InChI
1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3
InChIKey
XYCMOTOFHFTUIU-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Cloranolol M1 PDM007547 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
Cloranolol M2 PDM007548 N. A. Conjugation - Sulfation of secondary alcohol 1 Human
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 G-SRS database: CLORANOLOL
2 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.

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