Details of the Drug

General Information of Drug (ID: DM9CIJP)

Drug Name

AS70

Synonyms

AS-70; AS 70

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)

534.6

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C27H34N8O4
IUPAC Name: 8-[2-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-3-yl]-1,3-dipropyl-7H-purine-2,6-dione
Canonical SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)OCC(=O)N4CCN(CC4)C5=CC=CC=C5
InChI: InChI=1S/C27H34N8O4/c1-4-11-34-25-23(26(37)35(12-5-2)27(34)38)28-24(29-25)20-17-21(30-31(20)3)39-18-22(36)33-15-13-32(14-16-33)19-9-7-6-8-10-19/h6-10,17H,4-5,11-16,18H2,1-3H3,(H,28,29)
InChIKey: BVHLYIIHYJFKSI-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]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

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