| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3275076
Max Phase: Preclinical
Molecular Formula: C14H24ClNO3
Molecular Weight: 253.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NCC(CO)c1ccc(O)c(CO)c1.Cl
Standard InChI: InChI=1S/C14H23NO3.ClH/c1-14(2,3)15-7-12(9-17)10-4-5-13(18)11(6-10)8-16;/h4-6,12,15-18H,7-9H2,1-3H3;1H
Standard InChI Key: PSZQHFNBFVUPRT-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 |
|---|
Properties
| Molecular Weight: 253.34 | Molecular Weight (Monoisotopic): 253.1678 | AlogP: 1.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.72 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.63 | CX Basic pKa: 10.34 | CX LogP: 0.20 | CX LogD: -1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: 0.72 |
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):