| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA605247
Max Phase: Preclinical
Molecular Formula: C20H27N5O6
Molecular Weight: 433.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(OCCC(=O)[C@H]2CC3CCC2C3)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H27N5O6/c21-17-14-18(25(8-22-14)19-16(29)15(28)13(7-26)31-19)24-20(23-17)30-4-3-12(27)11-6-9-1-2-10(11)5-9/h8-11,13,15-16,19,26,28-29H,1-7H2,(H2,21,23,24)/t9?,10?,11-,13-,15-,16-,19?/m0/s1
Standard InChI Key: VFVURJHKVWWKDA-CBTMBNMLSA-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 433.47 | Molecular Weight (Monoisotopic): 433.1961 | AlogP: -0.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 165.84 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 4.21 | CX LogP: 0.25 | CX LogD: 0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: 0.71 |
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):