Details of the Drug

General Information of Drug (ID: DMQ3VHR)

Drug Name
LUF-5764
Synonyms
CHEMBL222504; LUF-5764; 820961-49-7; SCHEMBL4822595; CTK3E2654; DTXSID00466708; BDBM50157682; AKOS030569391; L023251; N-(2,6-diphenylpyrimidin-4-yl)-3,3-dimethylbutyramide; Butanamide, N-(2,6-diphenyl-4-pyrimidinyl)-3,3-dimethyl-
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) 4.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H23N3O
IUPAC Name
N-(2,6-diphenylpyrimidin-4-yl)-3,3-dimethylbutanamide
Canonical SMILES
CC(C)(C)CC(=O)NC1=NC(=NC(=C1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H23N3O/c1-22(2,3)15-20(26)24-19-14-18(16-10-6-4-7-11-16)23-21(25-19)17-12-8-5-9-13-17/h4-14H,15H2,1-3H3,(H,23,24,25,26)
InChIKey
HRLXAMBTUIRRBL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11462102
ChEBI ID
CHEMBL222504
CAS Number
820961-49-7
TTD ID
D0Z3BT
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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]
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.