Details of the Drug

General Information of Drug (ID: DM75QY9)

Drug Name
ATL-313
Synonyms DE-112; ATL-313 (ocular disease), Adenosine Therapeutics; ATL-313 (ocular disease), Clinical Data
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 499.5
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C23H29N7O6
IUPAC Name
methyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
Canonical SMILES
COC(=O)N1CCC(CC1)CC#CC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)C(=O)NC5CC5)O)O)N
InChI
InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1
InChIKey
SQJXTUJMBYVDBB-RQXXJAGISA-N
Cross-matching ID
PubChem CID
11627443
CAS Number
844873-47-8
UNII
HZ03U10J2Z
DrugBank ID
DB12295
TTD ID
D08FHZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Agonist [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: 5594).
2 Effect of novel A2A adenosine receptor agonist ATL 313 on Clostridium difficile toxin A-induced murine ileal enteritis. Infect Immun. 2006 May;74(5):2606-12.