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

General Information of Drug (ID: DR1527)
Drug Name
Talinolol
Synonyms
Cordanum; Racemic talinolol; Talinolol; Talinolol (INN); Talinolol [INN]; Talinololum [INN-Latin]; (+-)-N-Cyclohexyl-N'-(4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)urea; (+-)-Talinolol; 1-(3-(3-Cyclohexylureido)phenoxy)-3-(tert-butylamino)-2-propanol; 1-(4-(3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY)PHENYL)-3-CYCLOHEXYLUREA; 1-(4-(cyclohexylureido)phenoxy)-3-(tert-butylamino)-2-propanol; 1-(4-Cyclohexylureidophenoxy)-2-hydroxy-3-tert-butylaminopropane; 38649-73-9; 57460-41-0; NCGC00164542-01
Indication Intestine motility disorder [ICD11: DA39] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 363.5 Topological Polar Surface Area 82.6
Heavy Atom Count 26 Rotatable Bond Count 8
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
68770
PubChem SID
8192333 ; 14926104 ; 26757961 ; 43125295 ; 50060575 ; 50068853 ; 51091522 ; 57317059 ; 77170990 ; 95612779 ; 98940985 ; 103096738 ; 103401016 ; 104343015 ; 107929351 ; 117537352 ; 124580994 ; 125712702 ; 126580194 ; 126725781 ; 126737449 ; 127339737 ; 127339738 ; 127339739 ; 131492773 ; 135027207 ; 135066580 ; 135555209 ; 135653641 ; 135707467 ; 135888304 ; 136895027 ; 137114987 ; 142640331 ; 144205724 ; 162057748 ; 162118068 ; 162848586 ; 164765202 ; 165745358 ; 170466514 ; 170558731 ; 178101379 ; 179323274 ; 184547412 ; 202554924 ; 215742084 ; 226457382 ; 252091637 ; 252492541
ChEBI ID
CHEBI:135533
CAS Number
57460-41-0
TTD Drug ID
D05JKG
Formula
C20H33N3O3
Canonical SMILES
CC(C)(C)NCC(COC1=CC=C(C=C1)NC(=O)NC2CCCCC2)O
InChI
1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
InChIKey
MXFWWQICDIZSOA-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
Talinolol Metabolite S2 DM003549 N. A. Oxidation - Hydrolyzationn 1 [3] , [4]
Talinolol Metabolite S3 DM003550 N. A. Oxidation - Hydrolyzationn 1 [3] , [4]
Talinolol Metabolite S4 DM003551 N. A. Oxidation - Hydrolyzationn 1 [3] , [4]
Talinolol Metabolite S5 DM003552 N. A. Oxidation - Hydrolyzationn 1 [3] , [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003987 Talinolol Talinolol Metabolite S2 Oxidation - Hydrolyzationn Unclear [3], [4]
MR003988 Talinolol Talinolol Metabolite S3 Oxidation - Hydrolyzationn Unclear [3], [4]
MR003989 Talinolol Talinolol Metabolite S4 Oxidation - Hydrolyzationn Unclear [3], [4]
MR003990 Talinolol Talinolol Metabolite S5 Oxidation - Hydrolyzationn Unclear [3], [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT01635608) Absorption of Paracetamol, Talinolol and Amoxicillin After Oral Administration Using Non-caloric and Caloric Water.
2 Stereoselective disposition of talinolol in man. J Pharm Sci. 2002 Feb;91(2):303-11.
3 Elucidation of the structure of talinolol metabolites in man. Determination of talinolol and hydroxylated talinolol metabolites in urine and analysis of talinolol in serum
4 P-glycoprotein inhibitor erythromycin increases oral bioavailability of talinolol in humans

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