| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5205220
Max Phase: Preclinical
Molecular Formula: C14H13FN4O5S
Molecular Weight: 368.35
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)[nH]c2nc(-c3ccc(OS(=O)(=O)F)cc3)[nH]c2c1=O
Standard InChI: InChI=1S/C14H13FN4O5S/c1-2-7-19-13(20)10-12(18-14(19)21)17-11(16-10)8-3-5-9(6-4-8)24-25(15,22)23/h3-6H,2,7H2,1H3,(H,16,17)(H,18,21)
Standard InChI Key: BPUFYACHWMMHHC-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2b receptor 7672 Activities
Adenosine A2a receptor 16305 Activities
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Adenosine A1 receptor 17603 Activities
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Adenosine A3 receptor 15931 Activities
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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: 368.35 | Molecular Weight (Monoisotopic): 368.0591 | AlogP: 1.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.91 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.27 | CX Basic pKa: | CX LogP: 2.62 | CX LogD: 2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -0.84 |
References
| 1. Beerkens BLH, Wang X, Avgeropoulou M, Adistia LN, van Veldhoven JPD, Jespers W, Liu R, Heitman LH, IJzerman AP, van der Es D.. (2022) Development of subtype-selective covalent ligands for the adenosine A2B receptor by tuning the reactive group., 13 (7.0): [PMID:35923720] [10.1039/d2md00132b] |
Source
Source(1):