| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392264
Max Phase: Preclinical
Molecular Formula: C21H30N2O4
Molecular Weight: 356.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(CNC(=O)Cc1ccccc1)NCC(O)COc1ccccc1.O
Standard InChI: InChI=1S/C21H28N2O3.H2O/c1-21(2,16-22-20(25)13-17-9-5-3-6-10-17)23-14-18(24)15-26-19-11-7-4-8-12-19;/h3-12,18,23-24H,13-16H2,1-2H3,(H,22,25);1H2
Standard InChI Key: ZUTXCJWTCCZIOT-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor beta 1214 Activities
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: 356.47 | Molecular Weight (Monoisotopic): 356.2100 | AlogP: 2.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 70.59 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.97 | CX LogP: 2.37 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -0.84 |
References
| 1. Lare MS, Smith LH.. (1982) Beta-adrenergic blocking agents. 22. 1-Phenoxy-3-[[(substituted-amido) alkyl]amino]-2-propanols., 25 (11): [PMID:6128420] [10.1021/jm00353a004] |
Source
Source(1):