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]
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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
CAS Number: 80206-91-3
TTD ID: D09QLB

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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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]
Interleukin-13 (IL13)	OTI4YS3Y	IL13_HUMAN	Protein Interaction/Cellular Processes	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.