Details of the Drug

General Information of Drug (ID: DMUK1PA)

Drug Name

MRE 2029F20

Synonyms

MRE-2029F20

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): 1

Molecular Weight (mw)

509.5

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H27N7O6
IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
Canonical SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)OCC(=O)NC4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C24H27N7O6/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-11-19(28-29(15)3)35-12-18(32)25-14-6-7-16-17(10-14)37-13-36-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,25,32)(H,26,27)
InChIKey: DBWQRFKXNBVPGA-UHFFFAOYSA-N

Cross-matching ID

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	[1]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Antagonist	[1]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design, synthesis, and biological evaluation of new 8-heterocyclic xanthine derivatives as highly potent and selective human A2B adenosine receptor antagonists. J Med Chem. 2004 Mar 11;47(6):1434-47.