| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3276789
Max Phase: Preclinical
Molecular Formula: C16H27ClN2O4S
Molecular Weight: 342.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\OCC(O)CNC(C)(C)C)c1ccc(S(C)(=O)=O)cc1.Cl
Standard InChI: InChI=1S/C16H26N2O4S.ClH/c1-12(13-6-8-15(9-7-13)23(5,20)21)18-22-11-14(19)10-17-16(2,3)4;/h6-9,14,17,19H,10-11H2,1-5H3;1H/b18-12+;
Standard InChI Key: JOEPLKALBMDFRJ-XMMWENQYSA-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: 342.46 | Molecular Weight (Monoisotopic): 342.1613 | AlogP: 1.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.99 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 0.82 | CX LogD: -1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -1.05 |
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):