| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2311199
Max Phase: Preclinical
Molecular Formula: C19H23N5O5
Molecular Weight: 401.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(OCCCc2ccccc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C19H23N5O5/c20-16-13-17(24(10-21-13)18-15(27)14(26)12(9-25)29-18)23-19(22-16)28-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,18,25-27H,4,7-9H2,(H2,20,22,23)/t12-,14-,15-,18-/m0/s1
Standard InChI Key: UDWLAWJOABGYPL-OWCBBSPXSA-N
Associated Targets(Human)
Adenosine A2 receptor 1064 Activities
Adenosine receptors; A1 & A2 188 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Adenosine A1 receptor 540 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 |
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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: 401.42 | Molecular Weight (Monoisotopic): 401.1699 | AlogP: 0.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 148.77 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 4.22 | CX LogP: 0.89 | CX LogD: 0.89 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: 0.62 |
References
| 1. Ueeda M, Thompson RD, Arroyo LH, Olsson RA.. (1991) 2-aralkoxyadenosines: potent and selective agonists at the coronary artery A2 adenosine receptor., 34 (4): [PMID:2016708] [10.1021/jm00108a015] |
Source
Source(1):