| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3735200
Max Phase: Preclinical
Molecular Formula: C14H10FN3O
Molecular Weight: 255.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2ccc(F)cc2)cc(-c2ccco2)n1
Standard InChI: InChI=1S/C14H10FN3O/c15-10-5-3-9(4-6-10)11-8-12(18-14(16)17-11)13-2-1-7-19-13/h1-8H,(H2,16,17,18)
Standard InChI Key: XVJJXEMMIJGJPT-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A2a receptor 3360 Activities
Adenosine A1 receptor 6163 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: Small molecule | 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 |
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Properties
| Molecular Weight: 255.25 | Molecular Weight (Monoisotopic): 255.0808 | AlogP: 3.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.91 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -1.56 |
References
| 1. Robinson SJ, Petzer JP, Terre'Blanche G, Petzer A, van der Walt MM, Bergh JJ, Lourens AC.. (2015) 2-Aminopyrimidines as dual adenosine A1/A2A antagonists., 104 [PMID:26462195] [10.1016/j.ejmech.2015.09.035] |
Source
Source(1):