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ID: ALA74328
Max Phase: Preclinical
Molecular Formula: C18H12O4
Molecular Weight: 292.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2oc(C#Cc3ccccc3)c(O)c(=O)c2c1
Standard InChI: InChI=1S/C18H12O4/c1-21-13-8-10-15-14(11-13)17(19)18(20)16(22-15)9-7-12-5-3-2-4-6-12/h2-6,8,10-11,20H,1H3
Standard InChI Key: ZRCYLWWPMYXQSY-UHFFFAOYSA-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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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: 292.29 | Molecular Weight (Monoisotopic): 292.0736 | AlogP: 2.91 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.58 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.10 |
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. 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] |
| 3. 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):