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ID: ALA4283491
Max Phase: Preclinical
Molecular Formula: C17H20N6O5
Molecular Weight: 388.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NCCNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
Standard InChI: InChI=1S/C17H20N6O5/c1-17(2,3)28-16(26)19-7-6-18-15-20-9-10(14(24)25)13-21-12(22-23(13)15)11-5-4-8-27-11/h4-5,8-9H,6-7H2,1-3H3,(H,18,20)(H,19,26)(H,24,25)
Standard InChI Key: BGRXOIKLKVIKNN-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: 2.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 143.88 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.59 | CX Basic pKa: | CX LogP: 1.93 | CX LogD: -1.46 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.73 |
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):