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ID: ALA4286092
Max Phase: Preclinical
Molecular Formula: C16H18N6O3
Molecular Weight: 342.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc(N2CCNCC2)n2nc(-c3ccco3)nc12
Standard InChI: InChI=1S/C16H18N6O3/c1-2-24-15(23)11-10-18-16(21-7-5-17-6-8-21)22-14(11)19-13(20-22)12-4-3-9-25-12/h3-4,9-10,17H,2,5-8H2,1H3
Standard InChI Key: VZYYRUGCZSBASL-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: 342.36 | Molecular Weight (Monoisotopic): 342.1440 | AlogP: 0.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.79 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.72 | CX LogP: 2.23 | CX LogD: 0.89 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.87 |
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):