Details of the Drug

General Information of Drug (ID: DMK5AU4)

Drug Name
N-(2,6-diphenylpyrimidin-4-yl)-2-ethylbutyramide
Synonyms CHEMBL390535; 820961-46-4; N-(2,6-diphenylpyrimidin-4-yl)-2-ethylbutyramide; SCHEMBL4827158; CTK3E2657; DTXSID00463914; BDBM50157671; AKOS030569389; Butanamide, N-(2,6-diphenyl-4-pyrimidinyl)-2-ethyl-
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) 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-(2,6-diphenylpyrimidin-4-yl)-2-ethylbutanamide
Canonical SMILES
CCC(CC)C(=O)NC1=NC(=NC(=C1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H23N3O/c1-3-16(4-2)22(26)25-20-15-19(17-11-7-5-8-12-17)23-21(24-20)18-13-9-6-10-14-18/h5-16H,3-4H2,1-2H3,(H,23,24,25,26)
InChIKey
ZMYSFVQFZFGCMP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11371386
ChEBI ID
CHEMBL390535
CAS Number
820961-46-4
TTD ID
D0ZV1T
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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]
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.