Details of the Drug

General Information of Drug (ID: DMISOLU)

• Drug Name: 5-(4-hydroxy-2,6-dimethylstyryl)nicotinic acid
• Synonyms: CHEMBL216668; 5-(4-hydroxy-2,6-dimethylstyryl)nicotinic acid

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); 269.29
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C16H15NO3
  IUPAC Name: 5-[(E)-2-(4-hydroxy-2,6-dimethylphenyl)ethenyl]pyridine-3-carboxylic acid
  Canonical SMILES: CC1=CC(=CC(=C1/C=C/C2=CC(=CN=C2)C(=O)O)C)O
  InChI: InChI=1S/C16H15NO3/c1-10-5-14(18)6-11(2)15(10)4-3-12-7-13(16(19)20)9-17-8-12/h3-9,18H,1-2H3,(H,19,20)/b4-3+
  InChIKey: QHRQJLLCYNFCCT-ONEGZZNKSA-N
• Cross-matching ID:
  PubChem CID: 44418518
  TTD ID: D05UPS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Raf messenger RNA (Raf mRNA)	TTAN5W2	RAF1_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
Raf messenger RNA (Raf mRNA)	DTT	RAF1	2.12E-04	0.49	2.78

References

• [1] Aza-stilbenes as potent and selective c-RAF inhibitors. Bioorg Med Chem Lett. 2006 Oct 15;16(20):5378-83.