| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3275456
Max Phase: Preclinical
Molecular Formula: C12H20ClNO3
Molecular Weight: 225.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(CNC(C)C)c1ccc(O)c(O)c1.Cl
Standard InChI: InChI=1S/C12H19NO3.ClH/c1-8(2)13-7-12(16-3)9-4-5-10(14)11(15)6-9;/h4-6,8,12-15H,7H2,1-3H3;1H
Standard InChI Key: YYTHYPKJMSLQJK-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-2 adrenergic receptor 1382 Activities
Beta-1 adrenergic receptor 895 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 |
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Properties
| Molecular Weight: 225.29 | Molecular Weight (Monoisotopic): 225.1365 | AlogP: 1.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.72 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.75 | CX Basic pKa: 8.94 | CX LogP: 0.94 | CX LogD: -0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: 0.65 |
References
| 1. Jen T, Frazee JS, Schwartz MS, Erhard KF, Kaiser C.. (1977) Adrenergic agents. 8.1 Synthesis and beta-adrenergic agonist activity of some 3-tert-butylamino-2-(substituted phenyl)-1-propanols., 20 (10): [PMID:20504] [10.1021/jm00220a007] |
Source
Source(1):