Drug Information
| Drug General Information | Top | |||
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| Drug ID |
D0TU7I
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| Former ID |
DNC009429
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| Drug Name |
(E)-8-(3-chlorostyryl)-caffeine
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| Synonyms |
8-[(E)-2-(3-Chlorophenyl)ethenyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione; 8-(3-Chlorostyryl)caffeine; Csc cpd; 8-CSC; CSC; 148589-13-3; CHEMBL26138; CHEBI:53115; 8-(2-(3-Chlorophenyl)methyl)-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; 1H-Purine-2,6-dione, 8-(2-(3-chlorophenyl)methyl)-3,7-dihydro-1,3,7-trimethyl-; Lopac0_000393; 8-(3-chlorostyryl) caffine; MLS000860039; SCHEMBL537055; 8-[2-(3-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione; AC1NS448; GTPL5609; cid_5353365; AOB5970; DTXSID60872447
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| Drug Type |
Small molecular drug
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| Indication | Discovery agent [ICD-11: N.A.] | Investigative | [1], [2] | |
| Structure |
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Download2D MOL |
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| Formula |
C16H15ClN4O2
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| Canonical SMILES |
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C=CC3=CC(=CC=C3)Cl
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| InChI |
1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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| InChIKey |
WBWFIUAVMCNYPG-BQYQJAHWSA-N
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| CAS Number |
CAS 147700-11-6
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| PubChem Compound ID | ||||
| ChEBI ID |
CHEBI:53115
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| References | Top | |||
|---|---|---|---|---|
| REF 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: 5609). | |||
| REF 2 | Synthesis and in vitro evaluation of pteridine analogues as monoamine oxidase B and nitric oxide synthase inhibitors. Bioorg Med Chem. 2009 Nov 1;17(21):7523-30. | |||
| REF 3 | Structure-activity relationships of 8-styrylxanthines as A2-selective adenosine antagonists. J Med Chem. 1993 May 14;36(10):1333-42. | |||
| REF 4 | 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. (Target id: 20). | |||
| REF 5 | A binding site model and structure-activity relationships for the rat A3 adenosine receptor. Mol Pharmacol. 1994 Jun;45(6):1101-11. | |||
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