| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276362
Max Phase: Preclinical
Molecular Formula: C24H27NO4
Molecular Weight: 393.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC(CNCCOc1ccc(OCc2ccccc2)cc1)COc1ccccc1
Standard InChI: InChI=1S/C24H27NO4/c26-21(19-29-22-9-5-2-6-10-22)17-25-15-16-27-23-11-13-24(14-12-23)28-18-20-7-3-1-4-8-20/h1-14,21,25-26H,15-19H2
Standard InChI Key: HBNICULTGWXSJO-UHFFFAOYSA-N
Associated Targets(non-human)
Felis catus 3858 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: 393.48 | Molecular Weight (Monoisotopic): 393.1940 | AlogP: 3.67 | #Rotatable Bonds: 12 |
| Polar Surface Area: 59.95 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.79 | CX LogP: 4.03 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.53 |
References
| 1. Smith LH, Tucker H.. (1977) beta-Adrenergic blocking agents. 17. 1-Phenoxy-3-phenoxyalkylamino-2-propanols and 1-alkoxyalkylamino-3-phenoxy-2-propanols., 20 (12): [PMID:22750] [10.1021/jm00222a022] |
Source
Source(1):