Details of the Drug

General Information of Drug (ID: DMOHB3Z)

Drug Name
8-sulfophenyl theophylline
Synonyms
8-(p-Sulfophenyl)theophylline; 8-(4-Sulfophenyl)theophylline; 80206-91-3; 8-SPT; 4-(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzenesulfonic acid; CHEMBL8488; Psp-theophylline; 8-Sulphophenyltheophylline; Lopac-A-013; AC1Q6X0T; AC1L1CI3; Lopac0_000135; 8-(P-Sulfophenyl)Thiophylline; SCHEMBL1320226; 8-(p-Sulfophenyl)-theophylline; CTK6I1750; BDBM82023; CTK3E8290; DTXSID90230152; LXJSJIXZOAMHTG-UHFFFAOYSA-N; MolPort-006-068-692; HMS3260K12; ALBB-009371; ZX-AN008233; ZINC5322904; NSC_1908; Tox21_500135; PDSP1_000449
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) 336.33
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C13H12N4O5S
IUPAC Name
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C13H12N4O5S/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)
InChIKey
LXJSJIXZOAMHTG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1908
ChEBI ID
CHEMBL8488
CAS Number
80206-91-3
TTD ID
D09QLB
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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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
C-C motif chemokine 2 (CCL2) OTAD2HEL CCL2_HUMAN Protein Interaction/Cellular Processes [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Minoxidil-induced hair growth is mediated by adenosine in cultured dermal papilla cells: possible involvement of sulfonylurea receptor 2B as a target of minoxidil. J Invest Dermatol. 2001 Dec;117(6):1594-600.
2 Adenosine deaminase 1 and concentrative nucleoside transporters 2 and 3 regulate adenosine on the apical surface of human airway epithelia: implications for inflammatory lung diseases. Biochemistry. 2007 Sep 11;46(36):10373-83. doi: 10.1021/bi7009647. Epub 2007 Aug 15.