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]
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
PubChem CID
11716665
ChEBI ID
CHEMBL375293
CAS Number
851371-22-7
TTD ID
D08ECB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
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.