Details of the Drug

General Information of Drug (ID: DM72US0)

Drug Name

MRE 3008F20

Synonyms

CJRNHKSLHHWUAB-UHFFFAOYSA-N; MRE 3008-F20; 252979-43-4; CHEMBL302765; MCP-NECA; 3-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexaazatricyclo[7300^{2,6}]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1-(4-methoxyphenyl)urea; [3H]MRE 3008F20; GTPL477; GTPL459; SCHEMBL958405; BDBM85618; MolPort-023-277-046; ZINC602413; MRE-3008F-20; AKOS024457944; NCGC00378820-01; KB-274663; J1251181G; L000411; N-[2-(2-Furanyl)-8-propyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N'-(4-methoxyphenyl)urea; MRE 3008-F20

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

432.4

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C21H20N8O3
IUPAC Name: 1-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
Canonical SMILES: CCCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)NC5=CC=C(C=C5)OC
InChI: InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)
InChIKey: CJRNHKSLHHWUAB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5310960
TTD ID: D0A6IO

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	Antagonist	[2]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Antagonist	[2]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Agonist	[3]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Adenosine receptor A3 (ADORA3)	OTHO1BLK	AA3R_HUMAN	Protein Interaction/Cellular Processes	[4]

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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: 477).
2	Adenosine receptors as therapeutic targets. Nat Rev Drug Discov. 2006 Mar;5(3):247-64.
3	[(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.
4	New 2-heterocyclyl-imidazo[2,1-i]purin-5-one derivatives as potent and selective human A3 adenosine receptor antagonists. J Med Chem. 2011 Jul 28;54(14):5205-20. doi: 10.1021/jm2004738. Epub 2011 Jun 28.