Details of the Drug

General Information of Drug (ID: DMFY3VS)

• Drug Name: 1,4-diphenyl-(1E,3E)-1,3-butadiene
• Synonyms: Bistyryl; 1,4-Diphenyl-1,3-butadiene; 1,4-Diphenylbutadiene; trans,trans-1,4-Diphenyl-1,3-butadiene; 538-81-8; 1,4-Diphenylerythrene; Distyryl; trans,trans-1,4-Diphenylbuta-1,3-diene; (1E,3E)-1,4-Diphenylbuta-1,3-diene; 886-65-7; NSC 122702; 1,4-Diphenylbuta-1,3-diene; UNII-R7P15V6543; 1,1'-(1E,3E)-buta-1,3-diene-1,4-diyldibenzene; 1,3-Butadiene, 1,4-diphenyl-; EINECS 212-952-6; CHEMBL198810; CHEBI:35100; JFLKFZNIIQFQBS-FNCQTZNRSA-N; (4-phenyl-1,3-butadienyl)benzene; R7P15V6543; 1,1'-buta-1,3-diene-1,4-diyldibenzene

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); 206.28
  Logarithm of the Partition Coefficient (xlogp); 5.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 0
• Chemical Identifiers:
  Formula: C16H14
  IUPAC Name: [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
  Canonical SMILES: C1=CC=C(C=C1)/C=C/C=C/C2=CC=CC=C2
  InChI: InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+
  InChIKey: JFLKFZNIIQFQBS-FNCQTZNRSA-N
• Cross-matching ID:
  PubChem CID: 641683
  ChEBI ID: CHEBI:35100
  CAS Number: 538-81-8
  TTD ID: D0J0MX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_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
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07

References

• [1] Docking studies on monoamine oxidase-B inhibitors: estimation of inhibition constants (K(i)) of a series of experimentally tested compounds. Bioorg Med Chem Lett. 2005 Oct 15;15(20):4438-46.