Details of the Drug

General Information of Drug (ID: DMN3E9Q)

Drug Name

AS95

Synonyms

AS 95; AS-95

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)

2.1

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H27N7O6
IUPAC Name: 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid
Canonical SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)OCC(=O)NC4=CC=C(C=C4)C(=O)O
InChI: InChI=1S/C24H27N7O6/c1-4-10-30-21-19(22(33)31(11-5-2)24(30)36)26-20(27-21)16-12-18(28-29(16)3)37-13-17(32)25-15-8-6-14(7-9-15)23(34)35/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,32)(H,26,27)(H,34,35)
InChIKey: JTHIYDNBNYRAEL-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: 441).
2	Pharmacological characterization of novel adenosine ligands in recombinant and native human A2B receptors. Biochem Pharmacol. 2005 Nov 25;70(11):1601-12.