| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA84000
Max Phase: Preclinical
Molecular Formula: C20H16BrNO6
Molecular Weight: 446.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1onc(-c2ccccc2OCc2ccc(Br)cc2)c1C(=O)OC
Standard InChI: InChI=1S/C20H16BrNO6/c1-25-19(23)16-17(22-28-18(16)20(24)26-2)14-5-3-4-6-15(14)27-11-12-7-9-13(21)10-8-12/h3-10H,11H2,1-2H3
Standard InChI Key: JHBIURTXBQDWRY-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: 446.25 | Molecular Weight (Monoisotopic): 445.0161 | AlogP: 4.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -0.75 |
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):