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

General Information of Drug (ID: DR3365)
Drug Name
S-777469
Synonyms .
Indication Atopic dermatitis [ICD11: EA80] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 414.5 Topological Polar Surface Area 86.7
Heavy Atom Count 30 Rotatable Bond Count 6
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
57331749
CAS Number
885496-53-7
TTD Drug ID
D0J6KZ
Formula
C23H27FN2O4
Canonical SMILES
CCC1=C(C=C(C(=O)N1CC2=CC=C(C=C2)F)C(=O)NC3(CCCCC3)C(=O)O)C
InChI
InChI=1S/C23H27FN2O4/c1-3-19-15(2)13-18(20(27)25-23(22(29)30)11-5-4-6-12-23)21(28)26(19)14-16-7-9-17(24)10-8-16/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,29,30)
InChIKey
JIYXOJFSPOFZPY-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
4-HC DM019622 N. A. Unclear - Unclear 1 [3]
5-HM DM016681
137331843
Unclear - Unclear 1 [3]
6-HE DM019623 N. A. Unclear - Unclear 1 [3]
AG DM019621 N. A. Unclear - Unclear 1 [3]
5-CA DM016682
137331875
Unclear - Unclear 2 [3]
5-HM-AG DM019620 N. A. Unclear - Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012297 S-777469 5-HM Unclear - Unclear Unclear [3]
MR012300 S-777469 AG Unclear - Unclear Unclear [3]
MR012301 S-777469 4-HC Unclear - Unclear Unclear [3]
MR012302 S-777469 6-HE Unclear - Unclear Unclear [3]
MR012298 5-HM 5-HM-AG Unclear - Unclear Unclear [3]
MR012299 5-HM 5-CA Unclear - Unclear Unclear [3]
⏷ Show the Full List of 6 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
References
1 Emerging drugs for atopic dermatitis. Expert Opin Emerg Drugs. 2009 Mar;14(1):165-79.
2 In vitro inhibition and enhancement of liver microsomal S-777469 metabolism by long-chain fatty acids and serum albumin: insight into in vitro and in vivo discrepancy of metabolite formation in humans
3 The metabolism and pharmacokinetics of [14C]-S-777469, a new cannabinoid receptor 2 selective agonist, in healthy human subjects

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