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
• #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
  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 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

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.