| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276804
Max Phase: Preclinical
Molecular Formula: C15H23Cl3N2O2
Molecular Weight: 333.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\OCC(O)CNC(C)(C)C)c1ccc(Cl)cc1Cl.Cl
Standard InChI: InChI=1S/C15H22Cl2N2O2.ClH/c1-10(13-6-5-11(16)7-14(13)17)19-21-9-12(20)8-18-15(2,3)4;/h5-7,12,18,20H,8-9H2,1-4H3;1H/b19-10+;
Standard InChI Key: XYTIQQDYBVCAHG-ZIOFAICLSA-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: 333.26 | Molecular Weight (Monoisotopic): 332.1058 | AlogP: 3.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.85 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 3.19 | CX LogD: 0.71 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: -1.02 |
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):