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

General Information of Drug (ID: DR2976)
Drug Name
SM-10888
Synonyms AC1L52EB; 2,4-Methanoacridin-9-amine, 8-fluoro-1,2,3,4-tetrahydro-, 2-hydroxy-1,2,3-propanetricarboxylate (3:2)
Indication Cognitive impairment [ICD11: 6D71] Discontinued in Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 420.4 Topological Polar Surface Area 171
Heavy Atom Count 30 Rotatable Bond Count 5
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
6918149
TTD Drug ID
D05UHJ
Formula
C20H21FN2O7
Canonical SMILES
C1C2CC1C3=NC4=C(C(=CC=C4)F)C(=C3C2)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C14H13FN2.C6H8O7/c15-10-2-1-3-11-12(10)13(16)9-6-7-4-8(5-7)14(9)17-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,7-8H,4-6H2,(H2,16,17);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
ZCELBELLETVSEJ-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
SM-10888 Metabolite M3 DM015930
15728837
Oxidation - Hydroxylation 1 [2]
SMG DM015270
363175
Conjugation - Glucuronidation 1 [2]
SM-10888 Metabolite M3G DM017790 N. A. Conjugation - Glucuronidation 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009320 SM-10888 SM-10888 Metabolite M3 Oxidation - Hydroxylation Unclear [2]
MR009322 SM-10888 SMG Conjugation - Glucuronidation Unclear [2]
MR009321 SM-10888 Metabolite M3 SM-10888 Metabolite M3G Conjugation - Glucuronidation Unclear [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 800001320)
2 Metabolism of a tetrahydroaminoacridine derivative (SM-10888) in rat: structural analysis of an N-glucuronide of SM-10888 and an O-glucuronide of hydroxylated SM-10888 by FAB-MS/MS

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