| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580661
Max Phase: Preclinical
Molecular Formula: C16H17F2N3O2
Molecular Weight: 321.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)c(F)c1N
Standard InChI: InChI=1S/C16H17F2N3O2/c1-2-23-16(22)21-13-8-7-12(14(18)15(13)19)20-9-10-3-5-11(17)6-4-10/h3-8,20H,2,9,19H2,1H3,(H,21,22)
Standard InChI Key: JXVLPDQFZKOEPI-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) 372 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 321.33 | Molecular Weight (Monoisotopic): 321.1289 | AlogP: 3.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 3.12 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.34 |
References
| 1. Liu R, Tzounopoulos T, Wipf P.. (2019) Synthesis and Optimization of Kv7 (KCNQ) Potassium Channel Agonists: The Role of Fluorines in Potency and Selectivity., 10 (6): [PMID:31223450] [10.1021/acsmedchemlett.9b00097] |
Source
Source(1):