| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA608174
Max Phase: Preclinical
Molecular Formula: C18H20FN7O4
Molecular Weight: 417.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccc(F)cc1
Standard InChI: InChI=1S/C18H20FN7O4/c1-8(9-2-4-10(19)5-3-9)24-25-18-22-15(20)12-16(23-18)26(7-21-12)17-14(29)13(28)11(6-27)30-17/h2-5,7,11,13-14,17,27-29H,6H2,1H3,(H3,20,22,23,25)/b24-8+/t11-,13-,14-,17?/m1/s1
Standard InChI Key: DOQXNVBLKUFUIH-WGVRSDFZSA-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: 417.40 | Molecular Weight (Monoisotopic): 417.1561 | AlogP: 0.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 163.93 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.45 | CX Basic pKa: 4.57 | CX LogP: 0.40 | CX LogD: 0.39 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: -0.11 |
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):