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

General Information of Drug (ID: DR1561)
Drug Name
Tertatolol
Synonyms Tertatolol [INN]; Tertatolol [USAN]; Tertatolol [BAN]; ZINC748; (+)-Tertatolol; (-)-tertatolol; 117305-34-7; GTPL64; PDSP1_001713; PDSP2_001696; UNII-9ZO341YQXP component HTWFXPCUFWKXOP-CYBMUJFWSA-N
Indication Essential hypertension [ICD11: BA00] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 295.4 Topological Polar Surface Area 66.8
Heavy Atom Count 20 Rotatable Bond Count 6
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
23815478
PubChem SID
47434916 ; 48105263 ; 56060534 ; 135651248 ; 198934794
CAS Number
34784-64-0
TTD Drug ID
D03SFU
Formula
C16H25NO2S
Canonical SMILES
CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O
InChI
1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3/t13-/m1/s1
InChIKey
HTWFXPCUFWKXOP-CYBMUJFWSA-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
4,5-di-OH tertatolol DM005780 N. A. Other reaction - Sulphoxidation 1 [3]
4-Hydroxy tertatolol DM005776
163871
Oxidation - Hydrolyzationn 1 [4] , [5]
Hydroxy tertatolol DM005778 N. A. Oxidation - Hydrolyzationn 1 [4]
Tertatolol sulphoxide DM005779 N. A. Other reaction - Sulphoxidation 1 [4] , [5]
4-Hydroxy tertatolol sulphoxide DM005777 N. A. Other reaction - Sulphoxidation 2 [4] , [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006169 Tertatolol 4-Hydroxy tertatolol Oxidation - Hydrolyzationn Unclear [4], [5]
MR006171 Tertatolol Hydroxy tertatolol Oxidation - Hydrolyzationn Unclear [4]
MR006172 Tertatolol Tertatolol sulphoxide Other reaction - Sulphoxidation Unclear [4], [5]
MR006173 Tertatolol 4,5-di-OH tertatolol Other reaction - Sulphoxidation Unclear [3]
MR006170 4-Hydroxy tertatolol 4-Hydroxy tertatolol sulphoxide Other reaction - Sulphoxidation Unclear [4], [5]
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 Index Nominum 2000: International Drug Directory. Page: 1002.
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.
3 Effect of tertatolol and of its metabolites and structural analogues in isolated perfused rat kidney vasculature
4 Biodisposition of tertatolol in man: a review
5 [Vasodilator effect of tertatolol on isolated rat kidney]

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