Details of the Drug

General Information of Drug (ID: DMZPHKG)

Drug Name

AS74

Synonyms

AS 74; AS-74

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): 0

Molecular Weight (mw)

496.5

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C23H24N6O7
IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]acetamide
Canonical SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NO3)OCC(=O)NC4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C23H24N6O7/c1-3-7-28-21-19(22(31)29(8-4-2)23(28)32)25-20(26-21)16-10-18(27-36-16)33-11-17(30)24-13-5-6-14-15(9-13)35-12-34-14/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,24,30)(H,25,26)
InChIKey: ZPOGAROKPIBRMR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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: 439).
2	Pharmacological characterization of novel adenosine ligands in recombinant and native human A2B receptors. Biochem Pharmacol. 2005 Nov 25;70(11):1601-12.