Details of the Drug

General Information of Drug (ID: DMG3ON2)

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
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 273.24
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H11NO5
IUPAC Name
1-(3,4-dihydroxy-5-nitrophenyl)-2-phenylethanone
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
Cross-matching ID
PubChem CID
9838389
CAS Number
274925-86-9
UNII
NM2KXJ990T
DrugBank ID
DB14849
TTD ID
D0G4DE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Catechol-O-methyl-transferase (COMT) TTKWFB8 COMT_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Parkinson disease
ICD Disease Classification 8A00.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Catechol-O-methyl-transferase (COMT) DTT COMT 9.24E-02 0.17 1.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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 Chemical synthesis and characterization of conjugates of a novel catechol-O-methyltransferase inhibitor. Bioconjug Chem. 2002 Sep-Oct;13(5):1112-8.