| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206639
Max Phase: Preclinical
Molecular Formula: C27H33N3O
Molecular Weight: 415.58
Associated Items:
Representations
Canonical SMILES: O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]2[C@H]1CNCc1ccccc1
Standard InChI: InChI=1S/C27H33N3O/c31-26-11-10-19-17-30-13-12-21-20-8-4-5-9-24(20)29-27(21)25(30)14-22(19)23(26)16-28-15-18-6-2-1-3-7-18/h1-9,19,22-23,25-26,28-29,31H,10-17H2/t19-,22+,23+,25+,26-/m0/s1
Standard InChI Key: ZUWKRYJSHNVYBR-ZNWNOEGYSA-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: 415.58 | Molecular Weight (Monoisotopic): 415.2624 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.29 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 3.59 | CX LogD: 1.23 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: 0.76 |
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):