Details of the Drug

General Information of Drug (ID: DMOAPJ1)

Drug Name

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

Synonyms

CHEMBL376672; 820961-70-4; N-(4,6-diphenylpyrimidin-2-yl)-3-methylbutyramide; SCHEMBL6501467; CTK3E2638; DTXSID50461763; MolPort-007-705-567; HMS3459C01; ZINC13586473; BDBM50157677; AKOS001873749; MCULE-2375799118; N-(4,6-diphenylpyrimidin-2-yl)-3-methylbutanamide; Butanamide, N-(4,6-diphenyl-2-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-(4,6-diphenylpyrimidin-2-yl)-3-methylbutanamide
Canonical SMILES: CC(C)CC(=O)NC1=NC(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C21H21N3O/c1-15(2)13-20(25)24-21-22-18(16-9-5-3-6-10-16)14-19(23-21)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H,22,23,24,25)
InChIKey: RLCNDGHLHOXEDS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11301995
CAS Number: 820961-70-4
TTD ID: D0L4TY

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]

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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.