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ID: ALA366905
Max Phase: Preclinical
Molecular Formula: C15H12N6O
Molecular Weight: 292.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1
Standard InChI: InChI=1S/C15H12N6O/c16-10-4-1-3-9(7-10)11-8-13-19-14(12-5-2-6-22-12)20-21(13)15(17)18-11/h1-8H,16H2,(H2,17,18)
Standard InChI Key: ACHCEXBCXBDHMK-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine receptors; A1 & A2a 368 Activities
Adenosine A2a receptor 3360 Activities
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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 |
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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: 292.30 | Molecular Weight (Monoisotopic): 292.1073 | AlogP: 2.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 108.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.59 | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -1.75 |
References
| 1. Matasi JJ, Caldwell JP, Zhang H, Fawzi A, Cohen-Williams ME, Varty GB, Tulshian DB.. (2005) 2-(2-Furanyl)-7-phenyl[1,2,4]triazolo[1,5-c]pyrimidin-5-amine analogs: highly potent, orally active, adenosine A2A antagonists. Part 1., 15 (16): [PMID:15978806] [10.1016/j.bmcl.2005.05.086] |
Source
Source(1):