Details of the Drug

General Information of Drug (ID: DMWPZCS)

Drug Name
N-(2,6-diphenylpyrimidin-4-yl)isobutyramide
Synonyms CHEMBL222433; 820961-44-2; N-(2,6-diphenylpyrimidin-4-yl)isobutyramide; SCHEMBL4822464; CTK3E2659; DTXSID20462085; BDBM50157658; Propanamide, N-(2,6-diphenyl-4-pyrimidinyl)-2-methyl-
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) 317.4
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H19N3O
IUPAC Name
N-(2,6-diphenylpyrimidin-4-yl)-2-methylpropanamide
Canonical SMILES
CC(C)C(=O)NC1=NC(=NC(=C1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C20H19N3O/c1-14(2)20(24)23-18-13-17(15-9-5-3-6-10-15)21-19(22-18)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,21,22,23,24)
InChIKey
ONJOWWUQGQUDTK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11313151
ChEBI ID
CHEMBL222433
CAS Number
820961-44-2
TTD ID
D00GQI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.