Details of the Drug

General Information of Drug (ID: DM1PSR7)

Drug Name

N-(4,6-diphenylpyrimidin-2-yl)-4-chlorobenzamide

Synonyms

CHEMBL376034; 820961-59-9; N-(4,6-diphenylpyrimidin-2-yl)-4-chlorobenzamide; CTK3E2649; DTXSID20458923; BDBM50157674; AKOS030577991; Benzamide, 4-chloro-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): 1

Molecular Weight (mw)

385.8

Topological Polar Surface Area (xlogp)

5.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H16ClN3O
IUPAC Name: 4-chloro-N-(4,6-diphenylpyrimidin-2-yl)benzamide
Canonical SMILES: C1=CC=C(C=C1)C2=CC(=NC(=N2)NC(=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI: InChI=1S/C23H16ClN3O/c24-19-13-11-18(12-14-19)22(28)27-23-25-20(16-7-3-1-4-8-16)15-21(26-23)17-9-5-2-6-10-17/h1-15H,(H,25,26,27,28)
InChIKey: GXFPQKORTZOVLZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11211335
CAS Number: 820961-59-9
TTD ID: D05CEJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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.
2	A role for central A3-adenosine receptors. Mediation of behavioral depressant effects. FEBS Lett. 1993 Dec 20;336(1):57-60.
3	2-Amino-5-benzoyl-4-phenylthiazoles: Development of potent and selective adenosine A1 receptor antagonists. Bioorg Med Chem. 2010 Mar 15;18(6):2195-2203.
4	Spiroindolones, a potent compound class for the treatment of malaria. Science. 2010 Sep 3;329(5996):1175-80.
5	2011 Pipeline of Can-Fite BioPharm.
6	Synthesis and evaluation of 1,2,4-triazolo[1,5-c]pyrimidine derivatives as A2A receptor-selective antagonists. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5690-4.
7	2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacolog... J Med Chem. 2005 Nov 3;48(22):6887-96.
8	Protein kinase C protects preconditioned rabbit hearts by increasing sensitivity of adenosine A2b-dependent signaling during early reperfusion. J Mol Cell Cardiol. 2007 Sep;43(3):262-71.
9	Novel amino acid derived natural products from the ascidian Atriolum robustum: identification and pharmacological characterization of a unique aden... J Med Chem. 2004 Apr 22;47(9):2243-55.