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ID: ALA3753339
Max Phase: Preclinical
Molecular Formula: C22H22N4O2
Molecular Weight: 374.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCCCC3)c2)n1
Standard InChI: InChI=1S/C22H22N4O2/c23-21-24-19(16-8-3-1-4-9-16)15-20(25-21)17-10-7-11-18(14-17)28-22(27)26-12-5-2-6-13-26/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H2,23,24,25)
Standard InChI Key: YRHUKOHIJREPRH-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Adenosine A1 receptor 17603 Activities
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Associated Targets(non-human)
Adenosine A2a receptor 3360 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Adenosine A1 receptor 6163 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: 374.44 | Molecular Weight (Monoisotopic): 374.1743 | AlogP: 4.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.83 | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -0.96 |
References
| 1. Robinson SJ, Petzer JP, Rousseau AL, Terre'Blanche G, Petzer A, Lourens AC.. (2016) Carbamate substituted 2-amino-4,6-diphenylpyrimidines as adenosine receptor antagonists., 26 (3): [PMID:26776359] [10.1016/j.bmcl.2016.01.004] |
| 2. Saini A, Patel R, Gaba S, Singh G, Gupta GD, Monga V.. (2022) Adenosine receptor antagonists: Recent advances and therapeutic perspective., 227 [PMID:34695776] [10.1016/j.ejmech.2021.113907] |
Source
Source(1):