Details of the Drug

General Information of Drug (ID: DMSJYEX)

• Drug Name: Nitecapone
• Synonyms: OR-462

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Discontinued in Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 265.22
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C12H11NO6
  IUPAC Name: 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione
  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
• Cross-matching ID:
  PubChem CID: 5464105
  ChEBI ID: CHEMBL167055
  CAS Number: 116313-94-1
  TTD ID: D08LVF
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• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Pain
• ICD Disease Classification: MG30-MG3Z

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] 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] Effect of a novel catechol-O-methyltransferase inhibitor, nitecapone, on the metabolism of L-dopa in healthy volunteers. Clin Neuropharmacol. 1990 Oct;13(5):436-47.