| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2311198
Max Phase: Preclinical
Molecular Formula: C11H15N5O5
Molecular Weight: 297.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
Standard InChI: InChI=1S/C11H15N5O5/c1-20-11-14-8(12)5-9(15-11)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7-,10-/m0/s1
Standard InChI Key: AJACDNCVEGIBNA-DEGSGYPDSA-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: Yes | 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: 297.27 | Molecular Weight (Monoisotopic): 297.1073 | AlogP: -1.97 | #Rotatable Bonds: 3 |
| 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: 4.25 | CX LogP: -1.57 | CX LogD: -1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 1.03 |
References
| 1. Ueeda M, Thompson RD, Arroyo LH, Olsson RA.. (1991) 2-Alkoxyadenosines: potent and selective agonists at the coronary artery A2 adenosine receptor., 34 (4): [PMID:2016707] [10.1021/jm00108a014] |
Source
Source(1):