| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179348
Max Phase: Preclinical
Molecular Formula: C27H26F3N3O3
Molecular Weight: 497.52
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)[C@@H](NC(C)=O)[C@H](C)[C@@H](c1ccccc1)N2C(=O)Nc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C27H26F3N3O3/c1-16-24(31-17(2)34)22-15-21(36-3)13-14-23(22)33(25(16)18-7-5-4-6-8-18)26(35)32-20-11-9-19(10-12-20)27(28,29)30/h4-16,24-25H,1-3H3,(H,31,34)(H,32,35)/t16-,24-,25-/m0/s1
Standard InChI Key: NVQJOVLOASRUMC-BBBIZMJLSA-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: | 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: 497.52 | Molecular Weight (Monoisotopic): 497.1926 | AlogP: 6.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.66 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -0.75 |
References
| 1. Hernandez CC, Tarfa RA, Miguel I Limcaoco J, Liu R, Mondal P, Hill C, Keith Duncan R, Tzounopoulos T, Stephenson CRJ, O'Meara MJ, Wipf P.. (2022) Development of an automated screen for Kv7.2 potassium channels and discovery of a new agonist chemotype., 71 [PMID:35671848] [10.1016/j.bmcl.2022.128841] |
Source
Source(1):