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

General Information of Drug (ID: DR0914)
Drug Name
ONO-1101
Synonyms
Landiolol; Landiolol [INN]; ONO-1101; Ono 1101; (S-(R*,R*))-(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-hydroxy-3-((2-((4-morpholinylcarbonyl)amino)ethyl)amino)propoxy)benzenepropanoate; 133242-30-5; 62NWQ924LH; Benzenepropanoic acid, 4-((2S)-2-hydroxy-3-((2-((4-morpholinylcarbonyl)amino)ethyl)amino)propoxy)-, ((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester; UNII-62NWQ924LH; [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2S)-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate
Indication Atrial fibrillation [ICD11: BC81] Phase 3 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 509.6 Topological Polar Surface Area 128
Heavy Atom Count 36 Rotatable Bond Count 14
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
114905
ChEBI ID
CHEBI:135809
CAS Number
133242-30-5
Formula
C25H39N3O8
Canonical SMILES
CC1(OCC(O1)COC(=O)CCC2=CC=C(C=C2)OCC(CNCCNC(=O)N3CCOCC3)O)C
InChI
1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1
InChIKey
WMDSZGFJQKSLLH-RBBKRZOGSA-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
LM1 DM005935 N. A. Unclear 1 [3]
LM2 DM005936 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006391 ONO-1101 LM1 Unclear Unclear [3]
MR006392 ONO-1101 LM2 Unclear Unclear [3]
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 ClinicalTrials.gov (NCT03779178) Landiolol in Postoperative Atrial Fibrillation.
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 Pharmacodynamic and pharmacokinetic behavior of landiolol during dobutamine challenge in healthy adults

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