Details of the Drug

General Information of Drug (ID: DMG8KRN)

• Drug Name: 4,5-Dihydroxy-10H-anthracen-9-one
• Synonyms: CHEMBL124951; Isoanthralin; 4,5-Dihydroxy-10H-anthracen-9-one; 1,8-dihydroxy-10-anthrone; ZINC13606497; BDBM50060858

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: 4,5-dihydroxy-10H-anthracen-9-one
  Canonical SMILES: C1C2=C(C=CC=C2O)C(=O)C3=C1C(=CC=C3)O
  InChI: InChI=1S/C14H10O3/c15-12-5-1-3-8-10(12)7-11-9(14(8)17)4-2-6-13(11)16/h1-6,15-16H,7H2
  InChIKey: BGECJMUUSSERAU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 13379482
  TTD ID: D0S6XY

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.