Details of the Drug

General Information of Drug (ID: DMDP1QG)

• Drug Name: N-(4,6-diphenylpyrimidin-2-yl)-2-ethylbutyramide
• Synonyms: CHEMBL374366; 820961-71-5; N-(4,6-diphenylpyrimidin-2-yl)-2-ethylbutyramide; SCHEMBL6497567; CTK3E2637; DTXSID20461437; BDBM50157660; AKOS030569446; Butanamide, N-(4,6-diphenyl-2-pyrimidinyl)-2-ethyl-

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); 345.4
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C22H23N3O
  IUPAC Name: N-(4,6-diphenylpyrimidin-2-yl)-2-ethylbutanamide
  Canonical SMILES: CCC(CC)C(=O)NC1=NC(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3
  InChI: InChI=1S/C22H23N3O/c1-3-16(4-2)21(26)25-22-23-19(17-11-7-5-8-12-17)15-20(24-22)18-13-9-6-10-14-18/h5-16H,3-4H2,1-2H3,(H,23,24,25,26)
  InChIKey: YOARGGKKYZIYSU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11290921
  CAS Number: 820961-71-5
  TTD ID: D0WN3O

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]

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.