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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:92848
CAS Number: 152529-79-8
TTD ID: D08FOT

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.