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
  ChEBI ID: CHEMBL235289
  TTD ID: D0WX6R
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.