| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA78326
Max Phase: Preclinical
Molecular Formula: C23H18O4
Molecular Weight: 358.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1c2ccoc2cc2oc(/C=C/C=C/c3ccccc3)cc(=O)c12
Standard InChI: InChI=1S/C23H18O4/c1-2-25-23-18-12-13-26-20(18)15-21-22(23)19(24)14-17(27-21)11-7-6-10-16-8-4-3-5-9-16/h3-15H,2H2,1H3/b10-6+,11-7+
Standard InChI Key: IGPWWAIMDXVYHJ-JMQWPVDRSA-N
Associated Targets(Human)
Adenosine A3 receptor 15931 Activities
Associated Targets(non-human)
Adenosine A1 receptor 6163 Activities
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Adenosine A2 receptor 1828 Activities
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Adenosine receptors; A1 & A3 275 Activities
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Adenosine A2a receptor 3360 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 358.39 | Molecular Weight (Monoisotopic): 358.1205 | AlogP: 5.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: 0.73 |
References
| 1. Karton Y, Jiang JL, Ji XD, Melman N, Olah ME, Stiles GL, Jacobson KA.. (1996) Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists., 39 (12): [PMID:8691424] [10.1021/jm950923i] |
| 2. Moro S, van Rhee AM, Sanders LH, Jacobson KA.. (1998) Flavonoid derivatives as adenosine receptor antagonists: a comparison of the hypothetical receptor binding site based on a comparative molecular field analysis model., 41 (1): [PMID:9438021] [10.1021/jm970446z] |
Source
Source(1):