Details of the Drug

General Information of Drug (ID: DM6V9SC)

Drug Name
ATL-844
Synonyms
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide; MRS 1754; 264622-58-4; MRS-1754; MRS1754; CHEMBL273807; N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide; N-(4-Cyanophenyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-acetamide; [3H]MRS1754; [3H]-MRS1754; NCGC00015689-01; Lopac-M-6316; Lopac0_000729; GTPL453; GTPL449; MLS002153324; SCHEMBL1222380; AC1O7G54; CTK8E7916; CHEBI:93269; AOB5542; DTXSID80424967; MolPort-023-276-567; HMS3373J21; HMS3268F13; HMS2230A06; ZINC4475274; BDBM50086170; AKOS027427086; AKOS024457276; EX-3306; ATL-618; ATL-GW-22; ATL-GW-8; A2B adenosine receptor antagonists, Adenosine/Ortho-McNeil; A2B adenosine receptor antagonists (oral, asthma/diabetes), Adenosine Therapeutics; A2B adenosine receptor antagonists (oral, asthma/diabetes), Clinical Data
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 486.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H26N6O4
IUPAC Name
N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Canonical SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C#N
InChI
InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
InChIKey
AJBBEYXFRYFVNM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6603931
ChEBI ID
CHEMBL273807
CAS Number
264622-58-4
TTD ID
D01QYQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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: 449).
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).