Details of the Drug

General Information of Drug (ID: DMAEW9M)

Drug Name

MRS1067

Synonyms

MRS-1067

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): 1

Molecular Weight (mw)

363.2

Topological Polar Surface Area (xlogp)

5.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H16Cl2O3
IUPAC Name: 3,6-dichloro-2-(4-methyl-2-propan-2-yloxyphenyl)chromen-4-one
Canonical SMILES: CC1=CC(=C(C=C1)C2=C(C(=O)C3=C(O2)C=CC(=C3)Cl)Cl)OC(C)C
InChI: InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
InChIKey: PWGZOUCWGRTPSM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 252716
CAS Number: 70460-45-6
TTD ID: D00CVD

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: 466).
2	Pharmacological characterization of novel A3 adenosine receptor-selective antagonists. Neuropharmacology. 1997 Sep;36(9):1157-65.
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.