Details of the Drug

General Information of Drug (ID: DM2O4MI)

Drug Name
UK-432097
Synonyms Adenosine A2a agonist (asthma), Pfizer
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 777.9
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C40H47N11O6
IUPAC Name
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
Canonical SMILES
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C(=O)NCCNC(=O)NC4CCN(CC4)C5=CC=CC=N5)NCC(C6=CC=CC=C6)C7=CC=CC=C7)O)O
InChI
InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
InChIKey
ZOTHAEBAWXWVID-HXEFRTELSA-N
Cross-matching ID
PubChem CID
9833519
CAS Number
380221-63-6
UNII
8L3OAJ1R5A
DrugBank ID
DB12691
TTD ID
D0D5VJ

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: 8420).
2 Structure of an agonist-bound human A2A adenosine receptor. Science. 2011 Apr 15;332(6027):322-7.