| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA85504
Max Phase: Preclinical
Molecular Formula: C17H14BrNO3
Molecular Weight: 360.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCc1cc(-c2ccccc2OCc2ccc(Br)cc2)no1
Standard InChI: InChI=1S/C17H14BrNO3/c18-13-7-5-12(6-8-13)11-21-17-4-2-1-3-15(17)16-9-14(10-20)22-19-16/h1-9,20H,10-11H2
Standard InChI Key: KVFRLDRPPMYCGX-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: 360.21 | Molecular Weight (Monoisotopic): 359.0157 | AlogP: 4.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -0.94 |
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):