| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5202416
Max Phase: Preclinical
Molecular Formula: C14H8F3N3O2
Molecular Weight: 307.23
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc2[nH]1
Standard InChI: InChI=1S/C14H8F3N3O2/c15-14(16,17)8-6-9(7-4-2-1-3-5-7)18-11-10(8)12(21)20-13(22)19-11/h1-6H,(H2,18,19,20,21,22)
Standard InChI Key: MLVVOWKKUORGGR-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A1 receptor 17603 Activities
Adenosine A2a receptor 16305 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Adenosine A3 receptor 15931 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 307.23 | Molecular Weight (Monoisotopic): 307.0569 | AlogP: 2.30 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.97 | CX Basic pKa: 2.79 | CX LogP: 3.68 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -1.12 |
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):