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ID: ALA4279573
Max Phase: Preclinical
Molecular Formula: C17H20N6O5
Molecular Weight: 388.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc(NNC(=O)OC(C)(C)C)n2nc(-c3ccco3)nc12
Standard InChI: InChI=1S/C17H20N6O5/c1-5-26-14(24)10-9-18-15(20-21-16(25)28-17(2,3)4)23-13(10)19-12(22-23)11-7-6-8-27-11/h6-9H,5H2,1-4H3,(H,18,20)(H,21,25)
Standard InChI Key: RXVGYNYYZNXLSR-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A1 receptor 17603 Activities
Adenosine A2a receptor 16305 Activities
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Adenosine A2b receptor 7672 Activities
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Adenosine A3 receptor 15931 Activities
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Adenosine receptors; A1 & A3 1051 Activities
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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: 388.38 | Molecular Weight (Monoisotopic): 388.1495 | AlogP: 2.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 132.88 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.91 |
References
| 1. Federico S, Margiotta E, Salmaso V, Pastorin G, Kachler S, Klotz KN, Moro S, Spalluto G.. (2018) [1,2,4]Triazolo[1,5-c]pyrimidines as adenosine receptor antagonists: Modifications at the 8 position to reach selectivity towards A3 adenosine receptor subtype., 157 [PMID:30144700] [10.1016/j.ejmech.2018.08.042] |
Source
Source(1):