Details of the Drug

General Information of Drug (ID: DM6HGK4)

Drug Name

N-(2,6-diphenylpyrimidin-4-yl)-3-methylbutyramide

Synonyms

CHEMBL387322; 820961-45-3; N-(2,6-diphenylpyrimidin-4-yl)-3-methylbutyramide; SCHEMBL4829224; CTK3E2658; DTXSID90471528; BDBM50157665; AKOS030569392; Butanamide, N-(2,6-diphenyl-4-pyrimidinyl)-3-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)

4.3

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)-3-methylbutanamide
Canonical SMILES: CC(C)CC(=O)NC1=NC(=NC(=C1)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C21H21N3O/c1-15(2)13-20(25)23-19-14-18(16-9-5-3-6-10-16)22-21(24-19)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H,22,23,24,25)
InChIKey: LUPWFOJGRCESTC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11739042
CAS Number: 820961-45-3
TTD ID: D08EZI

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.