| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276340
Max Phase: Preclinical
Molecular Formula: C13H18N2O3
Molecular Weight: 250.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCNCC(O)COc1ccccc1C#N
Standard InChI: InChI=1S/C13H18N2O3/c1-17-7-6-15-9-12(16)10-18-13-5-3-2-4-11(13)8-14/h2-5,12,15-16H,6-7,9-10H2,1H3
Standard InChI Key: HSZMFGNRJFLXAP-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: 250.30 | Molecular Weight (Monoisotopic): 250.1317 | AlogP: 0.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.51 | 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: 8.94 | CX LogP: 0.63 | CX LogD: -0.91 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -1.26 |
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):