Details of the Drug

General Information of Drug (ID: DMFBMXD)

Drug Name

LAS-101057

Synonyms

LAS-38096; Adenosine A2b receptor antagonists (inflammation), Almirall

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

316.32

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C17H12N6O
IUPAC Name: 4-(furan-2-yl)-N-pyridin-3-yl-5-pyrimidin-4-ylpyrimidin-2-amine
Canonical SMILES: C1=CC(=CN=C1)NC2=NC=C(C(=N2)C3=CC=CO3)C4=NC=NC=C4
InChI: InChI=1S/C17H12N6O/c1-3-12(9-18-6-1)22-17-20-10-13(14-5-7-19-11-21-14)16(23-17)15-4-2-8-24-15/h1-11H,(H,20,22,23)
InChIKey: YRPIMMMBNUUYLG-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: 5617).
2	Discovery of LAS101057: A Potent, Selective, and Orally Efficacious A2B Adenosine Receptor Antagonist. ACS Med Chem Lett. 2010 Dec 20;2(3):213-8.