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

General Information of Drug (ID: DR3350)
Drug Name
Ym-758
Synonyms
YM 758 Phosphate; (R)-(-)-N-[2-[3-[(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)carbonyl]piperidino]ethyl]-4-fluorobenzamide monophosphate; YM 758; N-[2-[(3R)-3-[(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)carbonyl]-1-piperidinyl]ethyl]-4-fluorobenzamide Phosphate
Indication Angina pectoris [ICD11: BA40] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 469.5 Topological Polar Surface Area 71.1
Heavy Atom Count 34 Rotatable Bond Count 7
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
9894205
CAS Number
312752-85-5
TTD Drug ID
D04CLM
Formula
C26H32FN3O4
Canonical SMILES
COC1=C(C=C2CN(CCC2=C1)C(=O)[C@@H]3CCCN(C3)CCNC(=O)C4=CC=C(C=C4)F)OC
InChI
InChI=1S/C26H32FN3O4/c1-33-23-14-19-9-12-30(17-21(19)15-24(23)34-2)26(32)20-4-3-11-29(16-20)13-10-28-25(31)18-5-7-22(27)8-6-18/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3,(H,28,31)/t20-/m1/s1
InChIKey
MWLKUSHZNSYRKK-HXUWFJFHSA-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
Precursor DM019761 N. A. Oxidation - Hydroxylation 1 [2]
YM-394111 DM019763 N. A. Oxidation - O-demethylation 1 [2]
YM-394112 DM019764 N. A. Oxidation - O-demethylation 1 [2]
AS2036313-00 DM019762 N. A. Other reaction - Deprotonation 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012493 YM-758 Precursor Oxidation - Hydroxylation CYP2D6 [2]
MR012495 YM-758 YM-394111 Oxidation - O-demethylation CYP3A4 [2]
MR012496 YM-758 YM-394112 Oxidation - O-demethylation CYP3A4 [2]
MR012494 Precursor AS2036313-00 Other reaction - Deprotonation CYP2D6 [2]
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]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800024920)
2 Evaluation of the inhibitory and induction potential of YM758, a novel If channel inhibitor, for human P450-mediated metabolism

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