| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA313739
Max Phase: Preclinical
Molecular Formula: C19H18BrNO5
Molecular Weight: 420.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1CC(c2cc(Br)ccc2OCc2ccc(OC)cc2)=NO1
Standard InChI: InChI=1S/C19H18BrNO5/c1-23-14-6-3-12(4-7-14)11-25-17-8-5-13(20)9-15(17)16-10-18(26-21-16)19(22)24-2/h3-9,18H,10-11H2,1-2H3
Standard InChI Key: WDYUQOUGGLQNRI-UHFFFAOYSA-N
Associated Targets(non-human)
Cystic fibrosis transmembrane conductance regulator 71 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: 420.26 | Molecular Weight (Monoisotopic): 419.0368 | AlogP: 3.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.62 | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -0.72 |
References
| 1. Sammelson RE, Ma T, Galietta LJ, Verkman AS, Kurth MJ.. (2003) 3-(2-Benzyloxyphenyl)isoxazoles and isoxazolines: synthesis and evaluation as CFTR activators., 13 (15): [PMID:12852954] [10.1016/s0960-894x(03)00482-7] |
Source
Source(1):