| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276796
Max Phase: Preclinical
Molecular Formula: C20H33N3O8
Molecular Weight: 293.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ccc(/C(C)=N/OCC(O)CNC(C)(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
Standard InChI: InChI=1S/C16H27N3O2.C4H6O6/c1-12(13-6-8-14(17-5)9-7-13)19-21-11-15(20)10-18-16(2,3)4;5-1(3(7)8)2(6)4(9)10/h6-9,15,17-18,20H,10-11H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/b19-12+;
Standard InChI Key: DLIBCAFDDSUEKG-NNTHFVATSA-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 |
|---|
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: 293.41 | Molecular Weight (Monoisotopic): 293.2103 | AlogP: 2.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.88 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 1.45 | CX LogD: -1.03 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -0.62 |
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):