Details of the Drug

General Information of Drug (ID: DM1PSR7)

Drug Name
N-(4,6-diphenylpyrimidin-2-yl)-4-chlorobenzamide
Synonyms CHEMBL376034; 820961-59-9; N-(4,6-diphenylpyrimidin-2-yl)-4-chlorobenzamide; CTK3E2649; DTXSID20458923; BDBM50157674; AKOS030577991; Benzamide, 4-chloro-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): 1 Molecular Weight (mw) 385.8
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C23H16ClN3O
IUPAC Name
4-chloro-N-(4,6-diphenylpyrimidin-2-yl)benzamide
Canonical SMILES
C1=CC=C(C=C1)C2=CC(=NC(=N2)NC(=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C23H16ClN3O/c24-19-13-11-18(12-14-19)22(28)27-23-25-20(16-7-3-1-4-8-16)15-21(26-23)17-9-5-2-6-10-17/h1-15H,(H,25,26,27,28)
InChIKey
GXFPQKORTZOVLZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11211335
ChEBI ID
CHEMBL376034
CAS Number
820961-59-9
TTD ID
D05CEJ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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.