| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276744
Max Phase: Preclinical
Molecular Formula: C12H19NO3
Molecular Weight: 225.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCNCC(O)COc1ccccc1
Standard InChI: InChI=1S/C12H19NO3/c1-15-8-7-13-9-11(14)10-16-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3
Standard InChI Key: VDNNHBMWPQQUCI-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: 225.29 | Molecular Weight (Monoisotopic): 225.1365 | AlogP: 0.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 50.72 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.94 | CX LogP: 0.77 | CX LogD: -0.77 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.64 | Np Likeness Score: -0.80 |
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):