Details of the Drug

General Information of Drug (ID: DMTKO7P)

Drug Name
CP608,039
Synonyms CP-608,039
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): 2 Molecular Weight (mw) 528.9
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C23H25ClN8O5
IUPAC Name
(2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3-methyl-1,2-oxazol-5-yl)oxymethyl]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
Canonical SMILES
CC1=NOC(=C1)OCC2=C(C=C(C=C2)Cl)CNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)C(=O)NC)N)O
InChI
InChI=1S/C23H25ClN8O5/c1-11-5-15(37-31-11)35-8-12-3-4-14(24)6-13(12)7-27-20-17-21(29-9-28-20)32(10-30-17)23-18(33)16(25)19(36-23)22(34)26-2/h3-6,9-10,16,18-19,23,33H,7-8,25H2,1-2H3,(H,26,34)(H,27,28,29)/t16-,18+,19-,23+/m0/s1
InChIKey
KXDJDMIUJGBFAV-QYUDBREXSA-N
Cross-matching ID
PubChem CID
73977920
TTD ID
D02HHW

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 Agonist [2]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Agonist [3]
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: 5598).
2 Adenosine receptors as therapeutic targets. Nat Rev Drug Discov. 2006 Mar;5(3):247-64.
3 Novel N6-substituted adenosine 5'-N-methyluronamides with high selectivity for human adenosine A3 receptors reduce ischemic myocardial injury. Am J Physiol Heart Circ Physiol. 2003 Dec;285(6):H2780-7.