| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3735683
Max Phase: Preclinical
Molecular Formula: C20H20N4O3
Molecular Weight: 364.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCOCC4)c3)nc(N)n2)o1
Standard InChI: InChI=1S/C20H20N4O3/c1-13-5-6-18(27-13)17-12-16(22-20(21)23-17)14-3-2-4-15(11-14)19(25)24-7-9-26-10-8-24/h2-6,11-12H,7-10H2,1H3,(H2,21,22,23)
Standard InChI Key: QIFBQOZLXFZMLD-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 364.41 | Molecular Weight (Monoisotopic): 364.1535 | AlogP: 2.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.90 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -1.61 |
References
| 1. Robinson SJ, Petzer JP, Terre'Blanche G, Petzer A, van der Walt MM, Bergh JJ, Lourens AC.. (2015) 2-Aminopyrimidines as dual adenosine A1/A2A antagonists., 104 [PMID:26462195] [10.1016/j.ejmech.2015.09.035] |
Source
Source(1):