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

General Information of Drug (ID: DR3028)
Drug Name
Nitecapone
Synonyms OR-462
Indication Pain [ICD11: MG30-MG3Z] Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 265.22 Topological Polar Surface Area 120
Heavy Atom Count 19 Rotatable Bond Count 3
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
5464105
ChEBI ID
CHEBI:166596
CAS Number
116313-94-1
TTD Drug ID
D08LVF
Formula
C12H11NO6
Canonical SMILES
CC(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
InChIKey
UPMRZALMHVUCIN-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
3,4-Dihydroxy-5-nitrobenzaldehyde DM006397
5748957
Other reaction - Retro aldol condensation 1 [2]
Nitecapone Metabolite M1 DM015471
5486944
Reduction - Reduction 1 [2]
Nitecapone Metabolite M10 DM017830 N. A. Unclear - Unclear 1 [2]
Nitecapone Metabolite M3 DM017829 N. A. Reduction - Reduction 1 [2]
Nitecapone Metabolite M6 DM017836 N. A. Conjugation - O-Methylation 1 [2]
Nitecapone Metabolite M8 DM017838 N. A. Oxidation - Deacetylation 1 [2]
Nitecapone Metabolite M9 DM017833 N. A. Unclear - Unclear 1 [2]
Nitecapone Metabolite MI DM017839 N. A. Conjugation - Sulfitation 1 [3]
Nitecapone Metabolite MXII DM015960
19098603
Unclear - Unclear 1 [3]
DP2 DM015870
14450982
Oxidation - Oxidation 2 [2]
Nitecapone Metabolite M11 DM017835 N. A. Unclear - Unclear 2 [2]
Nitecapone Metabolite M12 DM017831 N. A. Unclear - Unclear 2 [2]
Nitecapone Metabolite M2 DM017834 N. A. Reduction - Reduction 2 [2]
Nitecapone Metabolite M4 DM016364
85611476
Reduction - Reduction 2 [2]
Nitecapone Metabolite M7 DM017837 N. A. Unclear - Unclear 2 [2]
Nitecapone Metabolite M13 DM017832 N. A. Unclear - Unclear 3 [2]
Nitecapone Metabolite M5 DM016365
85611578
Reduction - Reduction 3 [2]
⏷ Show the Full List of 17  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009372 Nitecapone Nitecapone Metabolite M3 Reduction - Reduction Unclear [2]
MR009375 Nitecapone Nitecapone Metabolite M1 Reduction - Reduction Unclear [2]
MR009377 Nitecapone Nitecapone Metabolite M10 Unclear - Unclear Unclear [2]
MR009380 Nitecapone Nitecapone Metabolite M9 Unclear - Unclear Unclear [2]
MR009384 Nitecapone DP1 Other reaction - Retro aldol condensation Unclear [2]
MR009386 Nitecapone Nitecapone Metabolite M6 Conjugation - O-Methylation Unclear [2]
MR009388 Nitecapone Nitecapone Metabolite M8 Oxidation - Deacetylation Unclear [2]
MR009389 Nitecapone Nitecapone Metabolite MI Conjugation - Sulfitation Unclear [3]
MR009390 Nitecapone Nitecapone Metabolite MXII Unclear - Unclear Unclear [3]
MR009385 DP1 DP2 Oxidation - Oxidation Unclear [2]
MR009376 Nitecapone Metabolite M1 Nitecapone Metabolite M4 Reduction - Reduction Unclear [2]
MR009382 Nitecapone Metabolite M1 Nitecapone Metabolite M2 Reduction - Reduction Unclear [2]
MR009378 Nitecapone Metabolite M10 Nitecapone Metabolite M12 Unclear - Unclear Unclear [2]
MR009383 Nitecapone Metabolite M10 Nitecapone Metabolite M11 Unclear - Unclear Unclear [2]
MR009373 Nitecapone Metabolite M3 Nitecapone Metabolite M4 Reduction - Reduction Unclear [2]
MR009387 Nitecapone Metabolite M6 Nitecapone Metabolite M7 Unclear - Unclear Unclear [2]
MR009381 Nitecapone Metabolite M9 Nitecapone Metabolite M12 Unclear - Unclear Unclear [2]
MR009379 Nitecapone Metabolite M12 Nitecapone Metabolite M13 Unclear - Unclear Unclear [2]
MR009374 Nitecapone Metabolite M4 Nitecapone Metabolite M5 Reduction - Reduction Unclear [2]
⏷ Show the Full List of 19 MR(s)
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 800001267)
2 The equine metabolism of the catechol-O-methyltransferase enzyme inhibitor nitecapone
3 Identification of major metabolites of the catechol-O-methyltransferase inhibitor nitecapone in the rat and dog

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