| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2112181
Max Phase: Preclinical
Molecular Formula: C18H23N5O5
Molecular Weight: 389.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[C@H]1C[C@H]2CC[C@@H]1C2
Standard InChI: InChI=1S/C18H23N5O5/c24-5-11-13(25)14(26)18(28-11)23-7-21-12-15(19-6-20-16(12)23)22-17(27)10-4-8-1-2-9(10)3-8/h6-11,13-14,18,24-26H,1-5H2,(H,19,20,22,27)/t8-,9+,10-,11+,13+,14+,18+/m0/s1
Standard InChI Key: AXQJNGXORVSYDU-HPMFRURESA-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 |
|---|
Associated Targets(non-human)
Adenosine A1 receptor 540 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 389.41 | Molecular Weight (Monoisotopic): 389.1699 | AlogP: -0.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 142.62 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.21 | CX Basic pKa: 2.34 | CX LogP: -0.25 | CX LogD: -0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: 0.46 |
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):