| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196511
Max Phase: Preclinical
Molecular Formula: C12H9N3S
Molecular Weight: 227.29
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2cccs2)c2ccccc2n1
Standard InChI: InChI=1S/C12H9N3S/c13-12-14-9-5-2-1-4-8(9)11(15-12)10-6-3-7-16-10/h1-7H,(H2,13,14,15)
Standard InChI Key: BDYQZCHNJVRETF-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: 227.29 | Molecular Weight (Monoisotopic): 227.0517 | AlogP: 2.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.05 | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: -1.53 |
References
| 1. Bolteau R, Duroux R, Laversin A, Vreulz B, Shiriaeva A, Stauch B, Han GW, Cherezov V, Renault N, Barczyk A, Ravez S, Coevoet M, Melnyk P, Liberelle M, Yous S.. (2022) High ligand efficiency quinazoline compounds as novel A2A adenosine receptor antagonists., 241 [PMID:35933788] [10.1016/j.ejmech.2022.114620] |
Source
Source(1):