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ID: ALA4281640
Max Phase: Preclinical
Molecular Formula: C14H16N6O3
Molecular Weight: 316.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc(NCCN)n2nc(-c3ccco3)nc12
Standard InChI: InChI=1S/C14H16N6O3/c1-2-22-13(21)9-8-17-14(16-6-5-15)20-12(9)18-11(19-20)10-4-3-7-23-10/h3-4,7-8H,2,5-6,15H2,1H3,(H,16,17)
Standard InChI Key: HAUIGLJRHMGTNZ-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: 316.32 | Molecular Weight (Monoisotopic): 316.1284 | AlogP: 0.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 120.57 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.61 | CX LogP: 1.36 | CX LogD: -0.81 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -1.96 |
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):