Details of the Drug

General Information of Drug (ID: DM94RJW)

Drug Name
SPT
Synonyms
8-Pspt; 8-(p-Sulfophenyl)theophylline hydrate; MLS000859938; CHEMBL1697922; HMS3373H03; HMS2230M12; AKOS024360233; SMR000326799; 8-(p-Sulfophenyl)theophylline hydrate, solid; ST50990065; 4-(1,3-dimethyl-2,6-dioxo-1,3-dihydropurin-8-yl)benzenesulfonic acid, hydrate; 4-(1,3-Dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzenesulfonic acid hemihydrate
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 354.34
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 2
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C13H14N4O6S
IUPAC Name
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid;hydrate
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O.O
InChI
InChI=1S/C13H12N4O5S.H2O/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22;/h3-6H,1-2H3,(H,14,15)(H,20,21,22);1H2
InChIKey
AYQOEZBHENEBEJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
18528136
TTD ID
D0X7AZ
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine receptor (ADOR) TTSLI08 NOUNIPROTAC Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pretreatment with angiotensin II activates protein kinase C and limits myocardial infarction in isolated rabbit hearts. J Mol Cell Cardiol. 1995 Mar;27(3):883-92.