Details of the Drug

General Information of Drug (ID: DMG4NR3)

• Drug Name: 3,4-Dihydroxy-10H-anthracen-9-one
• Synonyms: CHEMBL121693; 3,4-Dihydroxy-10H-anthracen-9-one; 1,2-dihydroxy-10-anthrone; SCHEMBL5034789; KBOKOYAHHLPGSJ-UHFFFAOYSA-N; BDBM50060872; ZINC13606495; 3,4-Dihydroxyanthracen-9(10H)-one

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); 226.23
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C14H10O3
  IUPAC Name: 3,4-dihydroxy-10H-anthracen-9-one
  Canonical SMILES: C1C2=CC=CC=C2C(=O)C3=C1C(=C(C=C3)O)O
  InChI: InChI=1S/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-6,15,17H,7H2
  InChIKey: KBOKOYAHHLPGSJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 12976294
  TTD ID: D0S8UP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_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
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

References

• [1] Simple analogues of anthralin: unusual specificity of structure and antiproliferative activity. J Med Chem. 1997 Nov 7;40(23):3773-80.