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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:93269
CAS Number: 264622-58-4
TTD ID: D01QYQ

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: 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).