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

General Information of Drug (ID: DR0887)
Drug Name
ICI-46399
Synonyms
Isoprenaline; Aludrin; Aludrine; Asiprenol; Asmalar; Assiprenol; Bellasthman; Bronkephrine; Isadrine; Isonorene; Isonorin; Isoprenalin; Isopropydrin; Isopropyl noradrenaline; Isopropyladrenaline; Isopropylarterenol; Isopropylnoradrenaline; Isopropylnorepinephrine; Isorenin; Lomupren; N-Isopropylnoradrenaline; N-Isopropylnorepinephrine; Neodrenal; Norisodrine; Novodrin; Proternol; Racemic isoprenaline; Racemic isoproterenol; Respifral; Saventrine; Vapo-N-iso; dl-Isadrine; isoproterenol; neo-Epinine; (+-)-Isoproterenol; 7683-59-2
Indication Atrial fibrillation [ICD11: BC81] Phase 2/3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 211.26 Topological Polar Surface Area 72.7
Heavy Atom Count 15 Rotatable Bond Count 4
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
3779
PubChem SID
9268 ; 75322 ; 91788 ; 611308 ; 3133594 ; 5272313 ; 8152391 ; 10535368 ; 11336069 ; 11361308 ; 11363843 ; 11366405 ; 11368967 ; 11371528 ; 11373566 ; 11377129 ; 11462280 ; 11467125 ; 11468245 ; 11484778 ; 11486793 ; 11488877 ; 11490290 ; 11491839 ; 11494763 ; 11534308 ; 14748912 ; 24430805 ; 24715029 ; 26512260 ; 26752240 ; 29222898 ; 46507323 ; 47216837 ; 47291195 ; 47365254 ; 47440329 ; 47515375 ; 47810812 ; 47959817 ; 48334566 ; 48416134 ; 49892804 ; 49892806 ; 49892807 ; 50104946 ; 50111114 ; 53790889 ; 56313305 ; 56313643
ChEBI ID
ChEBI:6046
CAS Number
7683-59-2
TTD Drug ID
D0I8FI
Formula
C11H17NO3
Canonical SMILES
CC(C)NCC(C1=CC(=C(C=C1)O)O)O
InChI
1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
InChIKey
JWZZKOKVBUJMES-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
AG2000 Free Base DM020054
163862
Conjugation - O-methylation 1 [2] , [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006057 ICI-46399 Metiprenaline Conjugation - O-methylation COMT [2], [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Catechol O-methyltransferase (COMT) DME0043 Homo sapiens
COMT_HUMAN
2.1.1.6
[2] , [3]
Thiopurine methyltransferase (TPMT) DME0014 Homo sapiens
TPMT_HUMAN
2.1.1.67
[3]
References
1 ClinicalTrials.gov (NCT00428428) Pharmacological Modulation of the Intrarenal Pressure During Endourological Procedures in the Upper Urinary Tract.
2 Metabolism of isoprenaline in dog and man
3 Identification, characterization, and ontogenic study of a catechol O-methyltransferase from zebrafish. Aquat Toxicol. 2011 Mar;102(1-2):18-23.

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