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

General Information of Drug (ID: DR3303)
Drug Name
BIA 3-202
Synonyms
Nebicapone; 274925-86-9; UNII-NM2KXJ990T; NM2KXJ990T; CHEMBL160038; Ethanone, 1-(3,4-dihydroxy-5-nitrophenyl)-2-phenyl-; BIA 3-202; Nebicapone [INN]; 1-(3,4-dihydroxy-5-nitrophenyl)-2-phenylethanone; SCHEMBL132167; ZINC8750; 1-(3,4-dihydroxy-5-nitro-phenyl)-2-phenyl-ethanone; CTK8H9559; DTXSID30181912; BIA-3-202; BDBM50108878; AKOS028111881; ACM274925869; FT-0703128
Indication Parkinsonism [ICD11: 8A00] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 273.24 Topological Polar Surface Area 103
Heavy Atom Count 20 Rotatable Bond Count 3
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
9838389
CAS Number
274925-86-9
TTD Drug ID
D0G4DE
Formula
C14H11NO5
Canonical SMILES
C1=CC=C(C=C1)CC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2
InChIKey
MRFOLGFFTUGAEB-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
BIA 3-270 DM015724
10902243
Unclear - Unclear 1 [2]
BIA 3-465 DM016307
71362935
Unclear - Unclear 1 [2]
BIA 3-467 DM016776
154731621
Unclear - Unclear 1 [2]
BIA 3-476 DM015946
16664357
Unclear - Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008620 BIA 3-202 BIA 3-476 Unclear - Unclear Unclear [2]
MR008621 BIA 3-202 BIA 3-270 Unclear - Unclear Unclear [2]
MR008622 BIA 3-202 BIA 3-465 Unclear - Unclear Unclear [2]
MR008623 BIA 3-202 BIA 3-467 Unclear - Unclear Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A10 (UGT1A10) DME0075 Homo sapiens
UD110_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A3 (UGT1A3) DME0041 Homo sapiens
UD13_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A6 (UGT1A6) DME0072 Homo sapiens
UD16_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A7 (UGT1A7) DME0065 Homo sapiens
UD17_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A8 (UGT1A8) DME0064 Homo sapiens
UD18_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A9 (UGT1A9) DME0042 Homo sapiens
UD19_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 2B15 (UGT2B15) DME0049 Homo sapiens
UDB15_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 2B7 (UGT2B7) DME0040 Homo sapiens
UD2B7_HUMAN
2.4.1.17
[2]
UDP-glucuronyltransferase (UGT) DMEN064 . Not Available Not Available [2]
⏷ Show the Full List of 10  DME(s)
References
1 Effects of nebicapone on levodopa pharmacokinetics, catechol-O-methyltransferase activity, and motor fluctuations in patients with Parkinson disease. Clin Neuropharmacol. 2008 Jan-Feb;31(1):2-18.
2 Human metabolism of nebicapone (BIA 3-202), a novel catechol-o-methyltransferase inhibitor: characterization of in vitro glucuronidation

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