| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA310408
Max Phase: Preclinical
Molecular Formula: C18H16BrNO4
Molecular Weight: 390.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COc2ccc(Br)cc2-c2cc(CO)on2)cc1
Standard InChI: InChI=1S/C18H16BrNO4/c1-22-14-5-2-12(3-6-14)11-23-18-7-4-13(19)8-16(18)17-9-15(10-21)24-20-17/h2-9,21H,10-11H2,1H3
Standard InChI Key: DGGQRMAFOSNTQZ-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: 390.23 | Molecular Weight (Monoisotopic): 389.0263 | AlogP: 4.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.84 |
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):