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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.