Details of the Drug

General Information of Drug (ID: DMBGM1E)

Drug Name
PSB36
Synonyms PSB-36
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): 0 Molecular Weight (mw) 386.5
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H30N4O3
IUPAC Name
1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
Canonical SMILES
CCCCN1C(=O)C2=C(N=C(N2)C34CC5CC(C3)CC4C5)N(C1=O)CCCO
InChI
InChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)
InChIKey
CIBIXJYFYPFMTN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11689583
ChEBI ID
CHEMBL1316674
CAS Number
524944-72-7
TTD ID
D00IOF
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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 Antagonist [2]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Antagonist [3]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Antagonist [4]
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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: 3285).
2 Antinociceptive effects of novel A2B adenosine receptor antagonists. J Pharmacol Exp Ther. 2004 Jan;308(1):358-66.
3 Norbornyllactone-substituted xanthines as adenosine A(1) receptor antagonists. Bioorg Med Chem. 2006 Jun 1;14(11):3654-61.
4 Improving potency, selectivity, and water solubility of adenosine A1 receptor antagonists: xanthines modified at position 3 and related pyrimido[1,2,3-cd]purinediones. ChemMedChem. 2006 Aug;1(8):891-902.