| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3735679
Max Phase: Preclinical
Molecular Formula: C22H25N5O2
Molecular Weight: 391.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCN(C(=O)c2cccc(-c3cc(-c4ccc(C)o4)nc(N)n3)c2)CC1
Standard InChI: InChI=1S/C22H25N5O2/c1-3-26-9-11-27(12-10-26)21(28)17-6-4-5-16(13-17)18-14-19(25-22(23)24-18)20-8-7-15(2)29-20/h4-8,13-14H,3,9-12H2,1-2H3,(H2,23,24,25)
Standard InChI Key: UQWBHMRNMCLLLN-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: 391.48 | Molecular Weight (Monoisotopic): 391.2008 | AlogP: 3.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.49 | 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: 7.08 | CX LogP: 2.73 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -1.60 |
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):