| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188402
Max Phase: Preclinical
Molecular Formula: C20H18O4
Molecular Weight: 322.36
Associated Items:
Representations
Canonical SMILES: CC(=O)COc1cc(C)cc2cc(-c3ccc(C)cc3)c(=O)oc12
Standard InChI: InChI=1S/C20H18O4/c1-12-4-6-15(7-5-12)17-10-16-8-13(2)9-18(23-11-14(3)21)19(16)24-20(17)22/h4-10H,11H2,1-3H3
Standard InChI Key: RPSQKVZJOPPKAN-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A3 receptor 15931 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 322.36 | Molecular Weight (Monoisotopic): 322.1205 | AlogP: 4.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.26 |
References
| 1. Saini A, Patel R, Gaba S, Singh G, Gupta GD, Monga V.. (2022) Adenosine receptor antagonists: Recent advances and therapeutic perspective., 227 [PMID:34695776] [10.1016/j.ejmech.2021.113907] |
Source
Source(1):