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

General Information of Drug (ID: DR3229)
Drug Name
SAM-531
Synonyms PF-05212365; PF-5212365; WAY-262531; 5-HT6 receptor antagonist (Alzheimer's disease, schizophrenia), Pfizer
Indication Alzheimer disease [ICD11: 8A20] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 409.5 Topological Polar Surface Area 83.7
Heavy Atom Count 29 Rotatable Bond Count 7
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
16071605
CAS Number
925448-93-7
TTD Drug ID
D0V4ZQ
Formula
C22H23N3O3S
Canonical SMILES
CN(C)CCCOC1=CC2=C(NN=C2C=C1)S(=O)(=O)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)
InChIKey
NXQGEDVQXVTCDA-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
Cerapirdine-N-oxide DM016798
155929025
Oxidation - N-oxidation 1 [2]
Desmethylcerlapirdine DM015942
16070903
Oxidation - Demethylation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008515 SAM-531 Desmethylcerlapirdine Oxidation - Demethylation CYP3A4 ... [2]
MR008516 SAM-531 Cerapirdine-N-oxide Oxidation - N-oxidation Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7356).
2 Disposition and metabolic profiling of [(14)C]cerlapirdine using accelerator mass spectrometry

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