| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276797
Max Phase: Preclinical
Molecular Formula: C17H30ClN3O4S
Molecular Weight: 371.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\OCC(O)CNC(C)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1.Cl
Standard InChI: InChI=1S/C17H29N3O4S.ClH/c1-13(19-24-12-15(21)11-18-17(2,3)4)14-7-9-16(10-8-14)25(22,23)20(5)6;/h7-10,15,18,21H,11-12H2,1-6H3;1H/b19-13+;
Standard InChI Key: BPFIPYQXHISBJM-XTWSRORZSA-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 |
|---|
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: 371.50 | Molecular Weight (Monoisotopic): 371.1879 | AlogP: 1.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 91.23 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 1.03 | CX LogD: -1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.32 |
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):