Details of the Drug

General Information of Drug (ID: DMP0A17)

Drug Name

AS16

Synonyms

AS 16; AS-16

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): 2

Molecular Weight (mw)

555.6

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C30H33N7O4
IUPAC Name: N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide
Canonical SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)NC(=O)CC4=CC=C(C=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C30H33N7O4/c1-4-15-36-28-26(29(39)37(16-5-2)30(36)40)32-27(33-28)23-18-24(34-35(23)3)31-25(38)17-20-11-13-22(14-12-20)41-19-21-9-7-6-8-10-21/h6-14,18H,4-5,15-17,19H2,1-3H3,(H,32,33)(H,31,34,38)
InChIKey: YJWWRRYUAYGZCB-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: 438).
2	Pharmacological characterization of novel adenosine ligands in recombinant and native human A2B receptors. Biochem Pharmacol. 2005 Nov 25;70(11):1601-12.