Details of the Drug

General Information of Drug (ID: DMOH2VC)

Drug Name
PSB-1115
Synonyms
PSB 1115; 152529-79-8; PSB-1115; CHEMBL8565; 4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid; 4-(2,3,6,7-TETRAHYDRO-2,6-DIOXO-1-PROPYL-1H-PURIN-8-YL)-BENZENESULFONIC ACID; 4-(2,6-dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzenesulfonic acid; 1-propyl-8-p-sulfophenylxanthine; PSB1115; AC1NSKPC; Tocris-2009; compound 17 [PMID: 11906291]; GTPL3286; SCHEMBL1223271; CHEBI:92848; DTXSID80415532; MolPort-003-983-852; ZINC3995486; 1-Propyl-8-(p-sulfophenyl)xanthine; BN0664; BDBM50042209
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): 0 Molecular Weight (mw) 350.35
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C14H14N4O5S
IUPAC Name
4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid
Canonical SMILES
CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23)
InChIKey
UYDRRQPGDSIMNU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5311479
ChEBI ID
CHEMBL8565
CAS Number
152529-79-8
TTD ID
D08FOT
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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 Inhibitor [2]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Inhibitor [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: 3286).
2 1-alkyl-8-(piperazine-1-sulfonyl)phenylxanthines: development and characterization of adenosine A2B receptor antagonists and a new radioligand with... J Med Chem. 2009 Jul 9;52(13):3994-4006.