Details of the Drug

General Information of Drug (ID: DMJZ2IP)

Drug Name
N-(4,6-diphenylpyrimidin-2-yl)propionamide
Synonyms
CHEMBL222718; 820961-64-6; N-(4,6-diphenylpyrimidin-2-yl)propionamide; SCHEMBL6505603; CTK3E2644; DTXSID70461023; BDBM50157663; ZINC13586469; N-(4,6-Diphenylpyrimidine-2-yl)propanamide; Propanamide, N-(4,6-diphenyl-2-pyrimidinyl)-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 303.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H17N3O
IUPAC Name
N-(4,6-diphenylpyrimidin-2-yl)propanamide
Canonical SMILES
CCC(=O)NC1=NC(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C19H17N3O/c1-2-18(23)22-19-20-16(14-9-5-3-6-10-14)13-17(21-19)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,20,21,22,23)
InChIKey
AZXIPRTZIQWIHR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11278089
CAS Number
820961-64-6
TTD ID
D01VXC

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.