| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5209445
Max Phase: Preclinical
Molecular Formula: C20H20F3N5O3
Molecular Weight: 435.41
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(C(C)(C)C)cc12
Standard InChI: InChI=1S/C20H20F3N5O3/c1-5-31-17(30)14-13-10-28(19(2,3)4)27-15(13)25-18(24-14)26-16(29)11-6-8-12(9-7-11)20(21,22)23/h6-10H,5H2,1-4H3,(H,25,26,27,29)
Standard InChI Key: CTNZNIINPDYNCZ-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: 435.41 | Molecular Weight (Monoisotopic): 435.1518 | AlogP: 4.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.99 | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -1.42 |
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):