| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4065991
Max Phase: Preclinical
Molecular Formula: C20H23N3
Molecular Weight: 305.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
Standard InChI: InChI=1S/C20H23N3/c1-15-10-12-16(13-11-15)19-20(21-17-7-3-2-4-8-17)23-14-6-5-9-18(23)22-19/h5-6,9-14,17,21H,2-4,7-8H2,1H3
Standard InChI Key: MSFAKTKOBQPBBX-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A1 receptor 17603 Activities
Adenosine A2 receptor 1064 Activities
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Associated Targets(non-human)
Adenosine A2a receptor 3360 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 305.43 | Molecular Weight (Monoisotopic): 305.1892 | AlogP: 5.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.63 | CX LogP: 4.67 | CX LogD: 4.60 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.74 |
References
| 1. Lefin R, van der Walt MM, Milne PJ, Terre'Blanche G.. (2017) Imidazo[1,2-α]pyridines possess adenosine A1 receptor affinity for the potential treatment of cognition in neurological disorders., 27 (17): [PMID:28789895] [10.1016/j.bmcl.2017.07.071] |
| 2. Vanda D, Zajdel P, Soural M.. (2019) Imidazopyridine-based selective and multifunctional ligands of biological targets associated with psychiatric and neurodegenerative diseases., 181 [PMID:31404862] [10.1016/j.ejmech.2019.111569] |
Source
Source(1):