| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276370
Max Phase: Preclinical
Molecular Formula: C17H21NO4
Molecular Weight: 303.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(OCC(O)CNCCOc2ccccc2)cc1
Standard InChI: InChI=1S/C17H21NO4/c19-14-6-8-17(9-7-14)22-13-15(20)12-18-10-11-21-16-4-2-1-3-5-16/h1-9,15,18-20H,10-13H2
Standard InChI Key: VSXJUNJARXFZBK-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: 303.36 | Molecular Weight (Monoisotopic): 303.1471 | AlogP: 1.80 | #Rotatable Bonds: 9 |
| Polar Surface Area: 70.95 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.95 | CX Basic pKa: 8.74 | CX LogP: 1.91 | CX LogD: 0.78 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -0.35 |
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):