| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA607886
Max Phase: Preclinical
Molecular Formula: C24H31N7O6
Molecular Weight: 513.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)CCc1ccc(/C=N/Nc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
Standard InChI: InChI=1S/C24H31N7O6/c1-24(2,3)37-16(33)9-8-13-4-6-14(7-5-13)10-27-30-23-28-20(25)17-21(29-23)31(12-26-17)22-19(35)18(34)15(11-32)36-22/h4-7,10,12,15,18-19,22,32,34-35H,8-9,11H2,1-3H3,(H3,25,28,29,30)/b27-10+/t15-,18-,19-,22?/m1/s1
Standard InChI Key: RJSQEVVKXNEOSR-YIBDIUPLSA-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 |
|---|
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: 513.56 | Molecular Weight (Monoisotopic): 513.2336 | AlogP: 0.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 190.23 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 4.68 | CX LogP: 1.70 | CX LogD: 1.68 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.16 | Np Likeness Score: 0.02 |
References
| 1. Niiya K, Thompson RD, Silvia SK, Olsson RA.. (1992) 2-(N'-aralkylidenehydrazino)adenosines: potent and selective coronary vasodilators., 35 (24): [PMID:1469688] [10.1021/jm00102a008] |
Source
Source(1):