Details of the Drug

General Information of Drug (ID: DM5EF71)

• Drug Name: N-(2,6-diphenylpyrimidin-4-yl)butyramide
• Synonyms: CHEMBL222384; 820961-42-0; N-(2,6-diphenylpyrimidin-4-yl)butyramide; SCHEMBL4827120; CTK3E2661; DTXSID60463536; BDBM50157659; AKOS030569388; Butanamide, N-(2,6-diphenyl-4-pyrimidinyl)-

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); 317.4
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C20H19N3O
  IUPAC Name: N-(2,6-diphenylpyrimidin-4-yl)butanamide
  Canonical SMILES: CCCC(=O)NC1=NC(=NC(=C1)C2=CC=CC=C2)C3=CC=CC=C3
  InChI: InChI=1S/C20H19N3O/c1-2-9-19(24)22-18-14-17(15-10-5-3-6-11-15)21-20(23-18)16-12-7-4-8-13-16/h3-8,10-14H,2,9H2,1H3,(H,21,22,23,24)
  InChIKey: UBJLQDSZSYHXLE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11359018
  CAS Number: 820961-42-0
  TTD ID: D08HBH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Inhibitor	[1]
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[1]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[1]

References

• [1] 2,4,6-trisubstituted pyrimidines as a new class of selective adenosine A1 receptor antagonists. J Med Chem. 2004 Dec 16;47(26):6529-40.