Details of the Drug

General Information of Drug (ID: DMAYXUR)

• Drug Name: 2,2',4,4',6'-pentahydroxychalcone
• Synonyms: CHEMBL244249; 2,2',4,4',6'-pentahydroxychalcone; BDBM50203986

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); 288.25
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C15H12O6
  IUPAC Name: (E)-3-(2,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
  Canonical SMILES: C1=CC(=C(C=C1O)O)/C=C/C(=O)C2=C(C=C(C=C2O)O)O
  InChI: InChI=1S/C15H12O6/c16-9-3-1-8(12(19)5-9)2-4-11(18)15-13(20)6-10(17)7-14(15)21/h1-7,16-17,19-21H/b4-2+
  InChIKey: MDRJIGPMMMALHB-DUXPYHPUSA-N
• Cross-matching ID:
  PubChem CID: 16721049
  TTD ID: D01VOU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosinase (TYR)	TTULVH8	TYRO_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
Tyrosinase (TYR)	DTT	TYR	6.68E-04	2.54	1.15

References

• [1] Synthesis and evaluation of 2',4',6'-trihydroxychalcones as a new class of tyrosinase inhibitors. Bioorg Med Chem. 2007 Mar 15;15(6):2396-402.