| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA74489
Max Phase: Preclinical
Molecular Formula: C19H13NO4
Molecular Weight: 319.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c2ccoc2cc2oc(/C=N/c3ccccc3)cc(=O)c12
Standard InChI: InChI=1S/C19H13NO4/c1-22-19-14-7-8-23-16(14)10-17-18(19)15(21)9-13(24-17)11-20-12-5-3-2-4-6-12/h2-11H,1H3/b20-11+
Standard InChI Key: GHZCBCUGMGHTJF-RGVLZGJSSA-N
Associated Targets(Human)
Adenosine A3 receptor 15931 Activities
Associated Targets(non-human)
Adenosine A1 receptor 6163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenosine A2 receptor 1828 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenosine receptors; A1 & A3 275 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenosine A2a receptor 3360 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 319.32 | Molecular Weight (Monoisotopic): 319.0845 | AlogP: 4.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: 0.41 |
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):