| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4559052
Max Phase: Preclinical
Molecular Formula: C24H23F3N4O
Molecular Weight: 440.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(NC(=O)c2c(-c3cc(F)ccc3F)cncc2N2CC[C@H](F)C2)cn1
Standard InChI: InChI=1S/C24H23F3N4O/c1-14(2)21-6-4-17(10-29-21)30-24(32)23-19(18-9-15(25)3-5-20(18)27)11-28-12-22(23)31-8-7-16(26)13-31/h3-6,9-12,14,16H,7-8,13H2,1-2H3,(H,30,32)/t16-/m0/s1
Standard InChI Key: RHAQYJOKWJFNME-INIZCTEOSA-N
Associated Targets(Human)
Sodium channel protein type I alpha subunit 483 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: 440.47 | Molecular Weight (Monoisotopic): 440.1824 | AlogP: 5.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.64 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.39 |
References
| 1. Miyazaki T, Kawasaki M, Suzuki A, Ito Y, Imanishi A, Maru T, Kawamoto T, Koike T.. (2019) Discovery of novel 4-phenyl-2-(pyrrolidinyl)nicotinamide derivatives as potent Nav1.1 activators., 29 (6): [PMID:30704812] [10.1016/j.bmcl.2019.01.023] |
Source
Source(1):