| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA81938
Max Phase: Preclinical
Molecular Formula: C18H18ClNO3
Molecular Weight: 331.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COc2ccccc2C2=NOC(CCl)C2)cc1
Standard InChI: InChI=1S/C18H18ClNO3/c1-21-14-8-6-13(7-9-14)12-22-18-5-3-2-4-16(18)17-10-15(11-19)23-20-17/h2-9,15H,10-12H2,1H3
Standard InChI Key: VKCBXAWKAWNCPW-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: 331.80 | Molecular Weight (Monoisotopic): 331.0975 | AlogP: 4.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 40.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.08 | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.65 |
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):