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ID: ALA75002
Max Phase: Preclinical
Molecular Formula: C15H12O4
Molecular Weight: 256.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2OC(c2ccccc2O)C1O
Standard InChI: InChI=1S/C15H12O4/c16-11-7-3-1-5-9(11)15-14(18)13(17)10-6-2-4-8-12(10)19-15/h1-8,14-16,18H
Standard InChI Key: ZSKSUQDBPCUYTH-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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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: 256.26 | Molecular Weight (Monoisotopic): 256.0736 | AlogP: 2.07 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: | CX LogP: 2.08 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: 1.50 |
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):