| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA604429
Max Phase: Preclinical
Molecular Formula: C17H27N5O5
Molecular Weight: 381.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)CCOc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
Standard InChI: InChI=1S/C17H27N5O5/c1-3-9(4-2)5-6-26-17-20-14(18)11-15(21-17)22(8-19-11)16-13(25)12(24)10(7-23)27-16/h8-10,12-13,16,23-25H,3-7H2,1-2H3,(H2,18,20,21)/t10-,12-,13-,16?/m0/s1
Standard InChI Key: IKTDJUXXBREHIR-MSOSYJBYSA-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: 381.43 | Molecular Weight (Monoisotopic): 381.2012 | AlogP: 0.23 | #Rotatable Bonds: 8 |
| 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: 0.93 | CX LogD: 0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: 1.00 |
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):