| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204124
Max Phase: Preclinical
Molecular Formula: C20H23F4N3O
Molecular Weight: 397.42
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
Standard InChI: InChI=1S/C20H23F4N3O/c1-19(2,3)10-16(28)27-15-9-8-14(17(21)18(15)25)26-11-12-4-6-13(7-5-12)20(22,23)24/h4-9,26H,10-11,25H2,1-3H3,(H,27,28)
Standard InChI Key: PWCWJGVVNQGGDX-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) 372 Activities
Voltage-gated potassium channel subunit Kv7.4 100 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 397.42 | Molecular Weight (Monoisotopic): 397.1777 | AlogP: 5.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.38 | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.36 |
References
| 1. Musella S, Carotenuto L, Iraci N, Baroli G, Ciaglia T, Nappi P, Basilicata MG, Salviati E, Barrese V, Vestuto V, Pignataro G, Pepe G, Sommella E, Di Sarno V, Manfra M, Campiglia P, Gomez-Monterrey I, Bertamino A, Taglialatela M, Ostacolo C, Miceli F.. (2022) Beyond Retigabine: Design, Synthesis, and Pharmacological Characterization of a Potent and Chemically Stable Neuronal Kv7 Channel Activator with Anticonvulsant Activity., 65 (16.0): [PMID:35972998] [10.1021/acs.jmedchem.2c00911] |
Source
Source(1):