Details of the Drug

General Information of Drug (ID: DMHURXY)

• Drug Name: 4,5-dibenzylbenzene-1,2-diol
• Synonyms: 4,5-dibenzylbenzene-1,2-diol; 4,5-Dibenzyl-1,2-benzenediol; NSC664154; AC1L8EAW; CHEMBL481409; AC1Q79U2; SCHEMBL18604567; CTK7J8443; BDBM34138; 4,5-dibenzylbenzene-1,2-diol, 9; NSC-664154

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 290.4
  Logarithm of the Partition Coefficient (xlogp); 5.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C20H18O2
  IUPAC Name: 4,5-dibenzylbenzene-1,2-diol
  Canonical SMILES: C1=CC=C(C=C1)CC2=CC(=C(C=C2CC3=CC=CC=C3)O)O
  InChI: InChI=1S/C20H18O2/c21-19-13-17(11-15-7-3-1-4-8-15)18(14-20(19)22)12-16-9-5-2-6-10-16/h1-10,13-14,21-22H,11-12H2
  InChIKey: SQDMOCPHIXUCCE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 379493
  TTD ID: D0D6BH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Apoptosis regulator Bcl-2 (BCL-2)	TTJGNVC	BCL2_HUMAN	Inhibitor	[1]
Bcl-x messenger RNA (BCL2L1 mRNA)	TTRE6AX	B2CL1_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
Apoptosis regulator Bcl-2 (BCL-2)	DTT	BCL2	2.52E-02	0.17	0.72

References

• [1] Vaccinia virus virulence factor N1L is a novel promising target for antiviral therapeutic intervention. J Med Chem. 2010 May 27;53(10):3899-906.