Details of the Drug

General Information of Drug (ID: DM1NVEI)

• Drug Name: 4,4'-(ethane-1,2-diyl)dibenzene-1,3-diol
• Synonyms: CHEMBL499124; SCHEMBL1397158; GTPL8785; Bibenzyl-2,2',4,4'-tetraol; BDBM50263336; compound 7 [PMID: 21334791]; 4,4''-(ethane-1,2-diyl)dibenzene-1,3-diol

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); 246.26
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C14H14O4
  IUPAC Name: 4-[2-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol
  Canonical SMILES: C1=CC(=C(C=C1O)O)CCC2=C(C=C(C=C2)O)O
  InChI: InChI=1S/C14H14O4/c15-11-5-3-9(13(17)7-11)1-2-10-4-6-12(16)8-14(10)18/h3-8,15-18H,1-2H2
  InChIKey: WKIFTWPZTZUMRN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 24849532
  TTD ID: D07DAP

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] Molecular design of potent tyrosinase inhibitors having the bibenzyl skeleton. Bioorg Med Chem Lett. 2008 Oct 1;18(19):5252-4.