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

General Information of Drug (ID: DR1883)
Drug Name
LU-AE58054
Synonyms
Idalopirdine; Idalopirdine (USAN/INN); Idalopirdine [USAN:INN]; Idalopirdine(Lu-AE-58054); Idlopirdine; LU AE 58054; LU-AE58054; Lu AE58054; Lu AE58054;Idalopirdine; SCHEMBL762762; 1H-Indole-3-ethanamine, 6-fluoro-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]-; 2-(6-FLUORO-1H-INDOL-3-YL)-N-(3-(2,2,3,3-TETRAFLUOROPROPOXY)BENZYL)ETHAN-1-AMINE; 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine; 467459-31-0; 59WCJ0YNWM; C20H19F5N2O; CHEMBL3286580; EX-A844; GTPL8689; UNII-59WCJ0YNWM
Indication Alzheimer disease [ICD11: 8A20] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 398.4 Topological Polar Surface Area 37
Heavy Atom Count 28 Rotatable Bond Count 9
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
21071390
PubChem SID
34805293 ; 99346553 ; 103930677 ; 139482605 ; 163620785 ; 163642377 ; 163686110 ; 172915404 ; 186007061 ; 196409622 ; 198939679 ; 206261456 ; 225128104 ; 227047063 ; 242645353 ; 244426465 ; 252166889 ; 252482022
CAS Number
467459-31-0
TTD Drug ID
D09IRN
Formula
C20H19F5N2O
Canonical SMILES
C1=CC(=CC(=C1)OCC(C(F)F)(F)F)CNCCC2=CNC3=C2C=CC(=C3)F
InChI
1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2
InChIKey
YBAWYTYNMZWMMJ-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
LU-AE58054 Metabolite M1 DM004170 N. A. Unclear 1 [2]
LU-AE58054 Metabolite M2 DM004171 N. A. Unclear 1 [2]
LU-AE58054 Metabolite M3 DM004172 N. A. Unclear 1 [2]
LU-AE58054 Metabolite M4 DM004168 N. A. Unclear 1 [2]
LU-AE58054 Metabolite M5 DM004169 N. A. Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004571 LU-AE58054 LU-AE58054 Metabolite M4 Unclear Unclear [2]
MR004573 LU-AE58054 LU-AE58054 Metabolite M1 Unclear CYP3A4 ... [2]
MR004574 LU-AE58054 LU-AE58054 Metabolite M2 Unclear Unclear [2]
MR004575 LU-AE58054 LU-AE58054 Metabolite M3 Unclear Unclear [2]
MR004572 LU-AE58054 Metabolite M4 LU-AE58054 Metabolite M5 Unclear Unclear [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 800019915)
2 Idalopirdine as a treatment for Alzheimer's disease. Expert Opin Investig Drugs. 2015;24(7):981-7.

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