| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA222201
Max Phase: Preclinical
Molecular Formula: C20H17N3O3
Molecular Weight: 347.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)ccc1O
Standard InChI: InChI=1S/C20H17N3O3/c1-2-26-19-9-13(5-8-18(19)25)15-10-17(23-20(22)16(15)11-21)12-3-6-14(24)7-4-12/h3-10,24-25H,2H2,1H3,(H2,22,23)
Standard InChI Key: IWPRRVSKUNQSTO-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Adenosine A1 receptor 17603 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Adenosine receptors; A1 & A2a 250 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: 347.37 | Molecular Weight (Monoisotopic): 347.1270 | AlogP: 3.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.59 | CX Basic pKa: 3.17 | CX LogP: 3.65 | CX LogD: 3.62 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -0.56 |
References
| 1. Richardson CM, Gillespie RJ, Williamson DS, Jordan AM, Fink A, Knight AR, Sellwood DM, Misra A.. (2006) Identification of non-furan containing A2A antagonists using database mining and molecular similarity approaches., 16 (23): [PMID:16971117] [10.1016/j.bmcl.2006.08.116] |
Source
Source(1):