Details of the Drug

General Information of Drug (ID: DMAZ0EQ)

Drug Name

ATL-801

Synonyms

BWA-1433; Adenosine A2b receptor antagonists (coronary artery occlusion), Pennsylvania State University;Adenosine A2b receptor antagonists (diabetes), Pennsylvania State University

Indication

Disease Entry	ICD 11	Status	REF
Non-insulin dependent diabetes	5A11	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

459.5

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C24H25N7O3
IUPAC Name: N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-2-yl]-N-ethylpyridine-3-carboxamide
Canonical SMILES: CCCN1C2=C(C(=O)N(C1=O)C3CC3)NC(=N2)C4=CN=C(C=C4)N(CC)C(=O)C5=CN=CC=C5
InChI: InChI=1S/C24H25N7O3/c1-3-12-30-21-19(23(33)31(24(30)34)17-8-9-17)27-20(28-21)15-7-10-18(26-14-15)29(4-2)22(32)16-6-5-11-25-13-16/h5-7,10-11,13-14,17H,3-4,8-9,12H2,1-2H3,(H,27,28)
InChIKey: WULKGVCEOREGQF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 24780665
CAS Number: 1000005-71-9
TTD ID: D0O3SA

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)

MIA Detail

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: 443).
2	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. (Target id: 20).