| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA83374
Max Phase: Preclinical
Molecular Formula: C18H19NO4
Molecular Weight: 313.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(COc2ccccc2C2=NOC(CO)C2)c1
Standard InChI: InChI=1S/C18H19NO4/c1-21-14-6-4-5-13(9-14)12-22-18-8-3-2-7-16(18)17-10-15(11-20)23-19-17/h2-9,15,20H,10-12H2,1H3
Standard InChI Key: ZGFBGKQJSQJGBG-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: 313.35 | Molecular Weight (Monoisotopic): 313.1314 | AlogP: 2.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.29 | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -0.48 |
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):