| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4586076
Max Phase: Preclinical
Molecular Formula: C32H43F3N2O
Molecular Weight: 528.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
Standard InChI: InChI=1S/C32H43F3N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(38)36-29-20-21-30-27(24-29)22-23-37(30)25-26-16-18-28(19-17-26)32(33,34)35/h16-24H,2-15,25H2,1H3,(H,36,38)
Standard InChI Key: KSLWBHBIBZNBDZ-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel subunit Kv7.2 337 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: 528.70 | Molecular Weight (Monoisotopic): 528.3327 | AlogP: 10.13 | #Rotatable Bonds: 17 |
| Polar Surface Area: 34.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.96 | CX Basic pKa: | CX LogP: 10.62 | CX LogD: 10.62 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.17 | Np Likeness Score: -1.05 |
References
| 1. Ostacolo C, Miceli F, Di Sarno V, Nappi P, Iraci N, Soldovieri MV, Ciaglia T, Ambrosino P, Vestuto V, Lauritano A, Musella S, Pepe G, Basilicata MG, Manfra M, Perinelli DR, Novellino E, Bertamino A, Gomez-Monterrey IM, Campiglia P, Taglialatela M.. (2020) Synthesis and Pharmacological Characterization of Conformationally Restricted Retigabine Analogues as Novel Neuronal Kv7 Channel Activators., 63 (1): [PMID:31815462] [10.1021/acs.jmedchem.9b00796] |
Source
Source(1):