Details of the Drug

General Information of Drug (ID: DM1GUTC)

Drug Name
MRS5151
Synonyms MRS5151
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 539
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C26H27ClN6O5
IUPAC Name
6-[2-chloro-6-[[[9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl]purin-6-yl]amino]methyl]phenyl]hex-5-ynoic acid
Canonical SMILES
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C(N=CN=C43)NCC5=C(C(=CC=C5)Cl)C#CCCCC(=O)O
InChI
InChI=1S/C26H27ClN6O5/c1-28-25(38)26-10-16(26)20(21(36)22(26)37)33-13-32-19-23(30-12-31-24(19)33)29-11-14-6-5-8-17(27)15(14)7-3-2-4-9-18(34)35/h5-6,8,12-13,16,20-22,36-37H,2,4,9-11H2,1H3,(H,28,38)(H,34,35)(H,29,30,31)/t16-,20-,21+,22+,26+/m1/s1
InChIKey
CYQQUPOETXXUCK-CSTWGOEFSA-N
Cross-matching ID
PubChem CID
91827346
TTD ID
D06KMJ

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 A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Agonist [2]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_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: 5622).
2 Design of (N)-methanocarba adenosine 5'-uronamides as species-independent A3 receptor-selective agonists. Bioorg Med Chem Lett. 2008 May 1;18(9):2813-9.