Details of the Drug

General Information of Drug (ID: DMP08QO)

Drug Name

LUF-5767

Synonyms

CHEMBL223977; LUF-5767; 820961-47-5; SCHEMBL4829114; CTK3E2656; DTXSID70465602; BDBM50157656; AKOS030569390; L023253; N-(2,6-diphenylpyrimidin-4-yl)-2-methylbutyramide; Butanamide, N-(2,6-diphenyl-4-pyrimidinyl)-2-methyl-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

331.4

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H21N3O
IUPAC Name: N-(2,6-diphenylpyrimidin-4-yl)-2-methylbutanamide
Canonical SMILES: CCC(C)C(=O)NC1=NC(=NC(=C1)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C21H21N3O/c1-3-15(2)21(25)24-19-14-18(16-10-6-4-7-11-16)22-20(23-19)17-12-8-5-9-13-17/h4-15H,3H2,1-2H3,(H,22,23,24,25)
InChIKey: OWPSSUJQRJLQHE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11427528
CAS Number: 820961-47-5
TTD ID: D0B8RQ

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.