| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5172513
Max Phase: Preclinical
Molecular Formula: C17H19FN4O4S
Molecular Weight: 394.43
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)F)cc3)nc2n(CCC)c1=O
Standard InChI: InChI=1S/C17H19FN4O4S/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(8-6-11)27(18,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
Standard InChI Key: IMKFSIAKEAAADR-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: 394.43 | Molecular Weight (Monoisotopic): 394.1111 | AlogP: 2.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.98 | CX Basic pKa: | CX LogP: 2.67 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -0.80 |
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):