Details of the Drug

General Information of Drug (ID: DMQY75B)

• Drug Name: 1,6-bis(4'-nitrophenyl)-hexa-1,3,5-triene
• Synonyms: CHEMBL205899; 1,6-Bis(4-nitrophenyl)-1,3,5-hexatriene; AC1O1Q5Y; SCHEMBL9750443; ZINC3080662; BDBM50185989; AKOS024339803; 1,6-bis(4''-nitrophenyl)-hexa-1,3,5-triene; (1E,3E,5E)-1,6-Bis(4-nitrophenyl)-1,3,5-hexatriene

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); 322.3
  Logarithm of the Partition Coefficient (xlogp); 5.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C18H14N2O4
  IUPAC Name: 1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
  Canonical SMILES: C1=CC(=CC=C1/C=C/C=C/C=C/C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
  InChI: InChI=1S/C18H14N2O4/c21-19(22)17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(14-10-16)20(23)24/h1-14H/b2-1+,5-3+,6-4+
  InChIKey: OYPMHQIMQGZDHK-CRQXNEITSA-N
• Cross-matching ID:
  PubChem CID: 6177872
  TTD ID: D0C1AU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Amyloid beta A4 protein (APP)	TTE4KHA	A4_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
Amyloid beta A4 protein (APP)	DTT	APP	1.60E-02	-0.07	-0.31

References

• [1] Synthesis of biphenyltrienes as probes for beta-amyloid plaques. J Med Chem. 2006 May 4;49(9):2841-4.