| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275078
Max Phase: Preclinical
Molecular Formula: C14H25ClN2O4S
Molecular Weight: 316.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NCC(CO)c1ccc(O)c(NS(C)(=O)=O)c1.Cl
Standard InChI: InChI=1S/C14H24N2O4S.ClH/c1-14(2,3)15-8-11(9-17)10-5-6-13(18)12(7-10)16-21(4,19)20;/h5-7,11,15-18H,8-9H2,1-4H3;1H
Standard InChI Key: ZRZPBOUUANHWCW-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 |
|---|
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: 316.42 | Molecular Weight (Monoisotopic): 316.1457 | AlogP: 1.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.66 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.02 | CX Basic pKa: 10.04 | CX LogP: -0.83 | CX LogD: -1.18 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: -0.35 |
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):