| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276336
Max Phase: Preclinical
Molecular Formula: C12H18N2O5
Molecular Weight: 270.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCNCC(O)COc1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C12H18N2O5/c1-18-7-6-13-8-10(15)9-19-12-5-3-2-4-11(12)14(16)17/h2-5,10,13,15H,6-9H2,1H3
Standard InChI Key: VDYCWOYCMZQLIE-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: 270.29 | Molecular Weight (Monoisotopic): 270.1216 | AlogP: 0.57 | #Rotatable Bonds: 9 |
| 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: 8.94 | CX LogP: 0.71 | CX LogD: -0.83 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.39 | Np Likeness Score: -1.27 |
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):