Details of the Drug

General Information of Drug (ID: DM07HYA)

• Drug Name: 5,6-dinitroacenaphthoquinone
• Synonyms: 5,6-dinitroacenaphthoquinone; 5,6-dinitroacenaphthylene-1,2-dione; AC1MQHVL; 5,6-dinitroacenaphthenequinone; CHEMBL235289; SCHEMBL2699746; BDBM22854; MolPort-003-895-771; 1,2-Dione-Based Compound, 11; AKOS024343013; MCULE-5132922926; 27471-02-9; 5,6-dinitro-1,2-dihydroacenaphthylenedione

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 272.17
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C12H4N2O6
  IUPAC Name: 5,6-dinitroacenaphthylene-1,2-dione
  Canonical SMILES: C1=CC(=C2C(=CC=C3C2=C1C(=O)C3=O)[N+](=O)[O-])[N+](=O)[O-]
  InChI: InChI=1S/C12H4N2O6/c15-11-5-1-3-7(13(17)18)10-8(14(19)20)4-2-6(9(5)10)12(11)16/h1-4H
  InChIKey: HKNXJYVCBQHLBT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3477013
  TTD ID: D0WX6R

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetylcholinesterase (AChE)	TT1RS9F	ACES_HUMAN	Inhibitor	[1]
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]
Liver carboxylesterase (CES1)	TTMF541	EST1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Acetylcholinesterase (AChE)	DTT	ACHE	6.39E-02	-1.07	-1.15

References

• [1] Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1. J Med Chem. 2007 Nov 15;50(23):5727-34.