| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA608175
Max Phase: Preclinical
Molecular Formula: C21H21N7O4
Molecular Weight: 435.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N/N=C/c2cccc3ccccc23)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C21H21N7O4/c22-18-15-19(28(10-23-15)20-17(31)16(30)14(9-29)32-20)26-21(25-18)27-24-8-12-6-3-5-11-4-1-2-7-13(11)12/h1-8,10,14,16-17,20,29-31H,9H2,(H3,22,25,26,27)/b24-8+/t14-,16-,17-,20?/m1/s1
Standard InChI Key: BUYDXKBPOOYHPY-SHTSFZPOSA-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: 435.44 | Molecular Weight (Monoisotopic): 435.1655 | AlogP: 0.62 | #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: 11.58 | CX Basic pKa: 4.71 | CX LogP: 1.40 | CX LogD: 1.39 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.22 | Np Likeness Score: -0.03 |
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):