| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276368
Max Phase: Preclinical
Molecular Formula: C21H27NO9
Molecular Weight: 347.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1OCCNCC(O)COc1ccccc1OC.O=C(O)C(=O)O
Standard InChI: InChI=1S/C19H25NO5.C2H2O4/c1-22-16-7-3-5-9-18(16)24-12-11-20-13-15(21)14-25-19-10-6-4-8-17(19)23-2;3-1(4)2(5)6/h3-10,15,20-21H,11-14H2,1-2H3;(H,3,4)(H,5,6)
Standard InChI Key: DBQKXELZZYDJDI-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: 347.41 | Molecular Weight (Monoisotopic): 347.1733 | AlogP: 2.11 | #Rotatable Bonds: 11 |
| Polar Surface Area: 69.18 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.74 | CX LogP: 2.15 | CX LogD: 0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.32 |
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):