| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4520524
Max Phase: Preclinical
Molecular Formula: C19H13N3O2
Molecular Weight: 315.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C(=O)c2nc(-c3ccccc3)nc(-c3ccccc3)c2C1=O
Standard InChI: InChI=1S/C19H13N3O2/c1-22-18(23)14-15(12-8-4-2-5-9-12)20-17(21-16(14)19(22)24)13-10-6-3-7-11-13/h2-11H,1H3
Standard InChI Key: VIHYQLNAVBSOKL-UHFFFAOYSA-N
Associated Targets(Human)
ADK Tchem Adenosine kinase (1481 Activities)
Associated Targets(non-human)
Adora1 Adenosine A1 receptor (6163 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Adora2a Adenosine A2a receptor (3360 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: Unknown | 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: 315.33 | Molecular Weight (Monoisotopic): 315.1008 | AlogP: 3.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.11 | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.73 |
References
| 1. Köse M, Schiedel AC, Bauer AA, Poschenrieder H, Burbiel JC, Akkinepally RR, Stachel HD, Müller CE.. (2016) Focused screening to identify new adenosine kinase inhibitors., 24 (21): [PMID:27595538] [10.1016/j.bmc.2016.08.026] |
Source
Source(1):