Details of the Drug

General Information of Drug (ID: DMMFJA8)

Drug Name

MRE 3010F20

Synonyms

MRE-3010F20

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

439.9

Topological Polar Surface Area (xlogp)

2.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H22ClN7O2
IUPAC Name: 1-(3-chlorophenyl)-3-[4-(oxolan-2-yl)-11-propyl-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
Canonical SMILES: CCCN1C=C2C3=NC(=NC3C(=NC2=N1)NC(=O)NC4=CC(=CC=C4)Cl)C5CCCO5
InChI: InChI=1S/C21H22ClN7O2/c1-2-8-29-11-14-16-17(25-19(24-16)15-7-4-9-31-15)20(26-18(14)28-29)27-21(30)23-13-6-3-5-12(22)10-13/h3,5-6,10-11,15,17H,2,4,7-9H2,1H3,(H2,23,26,27,28,30)
InChIKey: AQJYVSDITBKWSI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 73754994
TTD ID: D04UCF

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	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 465).
2	[(3)H]MRE 3008F20: a novel antagonist radioligand for the pharmacological and biochemical characterization of human A(3) adenosine receptors. Mol Pharmacol. 2000 May;57(5):968-75.
3	A role for central A3-adenosine receptors. Mediation of behavioral depressant effects. FEBS Lett. 1993 Dec 20;336(1):57-60.
4	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.
5	Spiroindolones, a potent compound class for the treatment of malaria. Science. 2010 Sep 3;329(5996):1175-80.
6	2011 Pipeline of Can-Fite BioPharm.
7	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.
8	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.
9	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.
10	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.