| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1743671
Max Phase: Preclinical
Molecular Formula: C15H26ClN3O4S
Molecular Weight: 343.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)NCCNCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl
Standard InChI: InChI=1S/C15H25N3O4S.ClH/c1-11(2)15(20)17-9-8-16-10-14(19)12-4-6-13(7-5-12)18-23(3,21)22;/h4-7,11,14,16,18-19H,8-10H2,1-3H3,(H,17,20);1H
Standard InChI Key: XVLBORPKVXREJX-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor beta 1214 Activities
Associated Targets(non-human)
Adrenergic receptor beta 703 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Felis catus 3858 Activities
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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 |
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Properties
| Molecular Weight: 343.45 | Molecular Weight (Monoisotopic): 343.1566 | AlogP: 0.45 | #Rotatable Bonds: 9 |
| Polar Surface Area: 107.53 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 8.71 | CX LogP: -0.70 | CX LogD: -1.82 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: -0.97 |
References
| 1. Large MS, Smith LH.. (1980) Beta-adrenergic blocking agents. 19. 1-Phenyl-2-[[(substituted-amido)alkyl]amino]ethanols., 23 (2): [PMID:6102152] [10.1021/jm00176a002] |
Source
Source(1):