| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA608451
Max Phase: Preclinical
Molecular Formula: C18H21N7O5
Molecular Weight: 415.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=N/Nc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
Standard InChI: InChI=1S/C18H21N7O5/c1-29-10-4-2-3-9(5-10)6-21-24-18-22-15(19)12-16(23-18)25(8-20-12)17-14(28)13(27)11(7-26)30-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H3,19,22,23,24)/b21-6+/t11-,13-,14-,17?/m1/s1
Standard InChI Key: FDTFZAAOFKDJCZ-UKDPARRBSA-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: 415.41 | Molecular Weight (Monoisotopic): 415.1604 | AlogP: -0.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 173.16 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 4.58 | CX LogP: 0.26 | CX LogD: 0.24 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.26 | Np Likeness Score: 0.00 |
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):