| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207175
Max Phase: Preclinical
Molecular Formula: C25H22N4O
Molecular Weight: 394.48
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccccc1)C(=O)c1cccc(Nc2cc(-c3ccccc3)ncn2)c1
Standard InChI: InChI=1S/C25H22N4O/c1-29(17-19-9-4-2-5-10-19)25(30)21-13-8-14-22(15-21)28-24-16-23(26-18-27-24)20-11-6-3-7-12-20/h2-16,18H,17H2,1H3,(H,26,27,28)
Standard InChI Key: AWXVKWYITIOGQY-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 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: 394.48 | Molecular Weight (Monoisotopic): 394.1794 | AlogP: 5.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.02 | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.63 |
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):