| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA607891
Max Phase: Preclinical
Molecular Formula: C19H23N7O4
Molecular Weight: 413.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N/N=C/CCc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C19H23N7O4/c20-16-13-17(26(10-21-13)18-15(29)14(28)12(9-27)30-18)24-19(23-16)25-22-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,8,10,12,14-15,18,27-29H,4,7,9H2,(H3,20,23,24,25)/b22-8+/t12-,14-,15-,18?/m1/s1
Standard InChI Key: CEULIZARKMXCMY-LRSBOZTDSA-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 |
|---|
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: 413.44 | Molecular Weight (Monoisotopic): 413.1812 | AlogP: 0.05 | #Rotatable Bonds: 7 |
| 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: 11.90 | CX Basic pKa: 4.81 | CX LogP: 0.63 | CX LogD: 0.61 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.27 | Np Likeness Score: 0.41 |
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):