| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3276794
Max Phase: Preclinical
Molecular Formula: C15H25N3O6
Molecular Weight: 280.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\OCC(O)CNC(C)(C)C)c1ccc(O)cc1.O=[N+]([O-])O
Standard InChI: InChI=1S/C15H24N2O3.HNO3/c1-11(12-5-7-13(18)8-6-12)17-20-10-14(19)9-16-15(2,3)4;2-1(3)4/h5-8,14,16,18-19H,9-10H2,1-4H3;(H,2,3,4)/b17-11+;
Standard InChI Key: HFALICVKXSYYDL-SJDTYFKWSA-N
Associated Targets(non-human)
Beta-1 adrenergic receptor 895 Activities
Beta-2 adrenergic receptor 1382 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 280.37 | Molecular Weight (Monoisotopic): 280.1787 | AlogP: 1.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.08 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.94 | CX Basic pKa: 10.00 | CX LogP: 0.59 | CX LogD: -0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.55 | Np Likeness Score: -0.37 |
References
| 1. Leclerc G, Mann A, Wermuth CG, Bieth N, Schwartz J.. (1977) Synthesis and beta-adrenergic blocking activity of a novel class of aromatic oxime ethers., 20 (12): [PMID:22751] [10.1021/jm00222a023] |
Source
Source(1):