| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276341
Max Phase: Preclinical
Molecular Formula: C16H24N2O9
Molecular Weight: 298.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)OCCNCC(O)COc1ccccc1[N+](=O)[O-].O=C(O)C(=O)O
Standard InChI: InChI=1S/C14H22N2O5.C2H2O4/c1-11(2)20-8-7-15-9-12(17)10-21-14-6-4-3-5-13(14)16(18)19;3-1(4)2(5)6/h3-6,11-12,15,17H,7-10H2,1-2H3;(H,3,4)(H,5,6)
Standard InChI Key: VQYZRHMJADJVNP-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: 298.34 | Molecular Weight (Monoisotopic): 298.1529 | AlogP: 1.35 | #Rotatable Bonds: 10 |
| Polar Surface Area: 93.86 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.54 | CX LogP: 1.49 | CX LogD: 0.32 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.38 | Np Likeness Score: -1.31 |
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):