| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA607604
Max Phase: Preclinical
Molecular Formula: C20H23N7O6
Molecular Weight: 457.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N/N=C/c2ccc(CCC(=O)O)cc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C20H23N7O6/c21-17-14-18(27(9-22-14)19-16(32)15(31)12(8-28)33-19)25-20(24-17)26-23-7-11-3-1-10(2-4-11)5-6-13(29)30/h1-4,7,9,12,15-16,19,28,31-32H,5-6,8H2,(H,29,30)(H3,21,24,25,26)/b23-7+/t12-,15-,16-,19?/m1/s1
Standard InChI Key: RMOLMLSFQKBAFR-VFWWHRCQSA-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: 457.45 | Molecular Weight (Monoisotopic): 457.1710 | AlogP: -0.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 201.23 | Molecular Species: ACID | HBA: 12 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.22 | CX Basic pKa: 4.81 | CX LogP: -0.49 | CX LogD: -2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.19 | Np Likeness Score: 0.19 |
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):