Details of the Drug

General Information of Drug (ID: DMGU76I)

• Drug Name: 1-aminoanthracene-9,10-dione
• Synonyms: 1-AMINOANTHRAQUINONE; 82-45-1; 1-aminoanthracene-9,10-dione; Diazo Fast Red AL; 1-Amino anthraquinone; Anthraquinone, 1-amino-; 1-Aminoanthrachinon; 1-Amino-anthraquinone; 9,10-Anthracenedione, 1-amino-; alpha-Aminoanthraquinone; 1-Amino-9,10-anthraquinone; C.I. 37275; 1-Amino-9,10-anthracenedione; alpha-Anthraquinonylamine; UNII-N5YYY1NEUI; NSC 458; 1-Aminoquinone; .alpha.-Aminoanthraquinone; NSC 30415; 1-Aminoanthrachinon [Czech]; 9,10-Anthracenedione, amino-; N5YYY1NEUI; EINECS 201-423-5; .alpha.-Anthraquinonylamine; BRN 039636

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); 223.23
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C14H9NO2
  IUPAC Name: 1-aminoanthracene-9,10-dione
  Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)N
  InChI: InChI=1S/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H2
  InChIKey: KHUFHLFHOQVFGB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 6710
  CAS Number: 82-45-1
  TTD ID: D0C8ON

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[1]

References

• [1] Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists. J Med Chem. 2010 Feb 25;53(4):1799-809.