| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197070
Max Phase: Preclinical
Molecular Formula: C15H16N4O2
Molecular Weight: 284.32
Associated Items:
Representations
Canonical SMILES: CC(C)n1ncc2cc(C(=O)NCc3ccco3)cnc21
Standard InChI: InChI=1S/C15H16N4O2/c1-10(2)19-14-11(8-18-19)6-12(7-16-14)15(20)17-9-13-4-3-5-21-13/h3-8,10H,9H2,1-2H3,(H,17,20)
Standard InChI Key: NLBYZNBKQWHDNC-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Adenosine A1 receptor 17603 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Adenosine A2b receptor 7672 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Adenosine A3 receptor 15931 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: | 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: 284.32 | Molecular Weight (Monoisotopic): 284.1273 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.22 | CX LogP: 1.20 | CX LogD: 1.20 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -2.42 |
References
| 1. Shepherd C, Robinson S, Berizzi A, Thompson LEJ, Bird L, Culurgioni S, Varzandeh S, Rawlins PB, Olsen RHJ, Navratilova IH.. (2022) Surface Plasmon Resonance Screening to Identify Active and Selective Adenosine Receptor Binding Fragments., 13 (7.0): [PMID:35859869] [10.1021/acsmedchemlett.2c00099] |
Source
Source(1):