Details of the Drug

General Information of Drug (ID: DMYMCQA)

Drug Name
ATL802
Synonyms ATL802; SCHEMBL1243258; GTPL5616
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 513.5
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H22F3N7O3
IUPAC Name
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-2-yl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
Canonical SMILES
CCCN1C2=C(C(=O)N(C1=O)C3CC3)NC(=N2)C4=CN=C(C=C4)N(C)C(=O)C5=CN=C(C=C5)C(F)(F)F
InChI
InChI=1S/C24H22F3N7O3/c1-3-10-33-20-18(22(36)34(23(33)37)15-6-7-15)30-19(31-20)13-5-9-17(29-11-13)32(2)21(35)14-4-8-16(28-12-14)24(25,26)27/h4-5,8-9,11-12,15H,3,6-7,10H2,1-2H3,(H,30,31)
InChIKey
IKIXRBGOWUFFBN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24780383
TTD ID
D05QNV

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 [2]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Antagonist [2]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_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: 5616).
2 Anilide derivatives of an 8-phenylxanthine carboxylic congener are highly potent and selective antagonists at human A(2B) adenosine receptors. J Med Chem. 2000 Mar 23;43(6):1165-72.