| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276339
Max Phase: Preclinical
Molecular Formula: C12H19NO4
Molecular Weight: 241.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCNCC(O)COc1ccc(O)cc1
Standard InChI: InChI=1S/C12H19NO4/c1-16-7-6-13-8-11(15)9-17-12-4-2-10(14)3-5-12/h2-5,11,13-15H,6-9H2,1H3
Standard InChI Key: QSFJGBJQWBLKLV-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: 241.29 | Molecular Weight (Monoisotopic): 241.1314 | AlogP: 0.37 | #Rotatable Bonds: 8 |
| 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: 9.96 | CX Basic pKa: 8.89 | CX LogP: 0.15 | CX LogD: -1.07 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.57 | Np Likeness Score: -0.38 |
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):