Details of the Drug

General Information of Drug (ID: DM89FBX)

Drug Name
LUF-5735
Synonyms
CHEMBL222719; LUF-5735; 820961-65-7; N-(4,6-diphenylpyrimidin-2-yl)butanamide; SCHEMBL6499771; CTK3E2643; DTXSID60464548; MolPort-007-705-553; ZINC6716086; BDBM50157673; AKOS001552900; MCULE-5627024228; N-(4,6-diphenylpyrimidin-2-yl)butyramide; Butanamide, 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) 317.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H19N3O
IUPAC Name
N-(4,6-diphenylpyrimidin-2-yl)butanamide
Canonical SMILES
CCCC(=O)NC1=NC(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C20H19N3O/c1-2-9-19(24)23-20-21-17(15-10-5-3-6-11-15)14-18(22-20)16-12-7-4-8-13-16/h3-8,10-14H,2,9H2,1H3,(H,21,22,23,24)
InChIKey
IGXLAZUQYPCBKI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11392960
ChEBI ID
CHEMBL222719
CAS Number
820961-65-7
TTD ID
D0Z3YY
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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.