| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA309839
Max Phase: Preclinical
Molecular Formula: C21H23NO3
Molecular Weight: 337.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1cc(-c2ccccc2OCc2ccc(OC)cc2)no1
Standard InChI: InChI=1S/C21H23NO3/c1-3-4-7-18-14-20(22-25-18)19-8-5-6-9-21(19)24-15-16-10-12-17(23-2)13-11-16/h5-6,8-14H,3-4,7,15H2,1-2H3
Standard InChI Key: QPQGRBMPXQRORB-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: 337.42 | Molecular Weight (Monoisotopic): 337.1678 | AlogP: 5.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 44.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.24 | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -0.88 |
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):