| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2311200
Max Phase: Preclinical
Molecular Formula: C15H21N5O5
Molecular Weight: 351.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(OC2CCCC2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H21N5O5/c16-12-9-13(19-15(18-12)24-7-3-1-2-4-7)20(6-17-9)14-11(23)10(22)8(5-21)25-14/h6-8,10-11,14,21-23H,1-5H2,(H2,16,18,19)/t8-,10-,11-,14-/m0/s1
Standard InChI Key: SMRMUZBGCWSILN-AEHQLWAISA-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: 351.36 | Molecular Weight (Monoisotopic): 351.1543 | AlogP: -0.66 | #Rotatable Bonds: 4 |
| 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: 4.18 | CX LogP: -0.22 | CX LogD: -0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: 1.06 |
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):