| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4515322
Max Phase: Preclinical
Molecular Formula: C23H21F4N5O
Molecular Weight: 459.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(NC(=O)c2c(-c3cc(F)cc(F)c3F)ncnc2N2CC[C@H](F)C2)cn1
Standard InChI: InChI=1S/C23H21F4N5O/c1-12(2)18-4-3-15(9-28-18)31-23(33)19-21(16-7-14(25)8-17(26)20(16)27)29-11-30-22(19)32-6-5-13(24)10-32/h3-4,7-9,11-13H,5-6,10H2,1-2H3,(H,31,33)/t13-/m0/s1
Standard InChI Key: OCICEQHXYBXGSP-ZDUSSCGKSA-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: 459.45 | Molecular Weight (Monoisotopic): 459.1682 | AlogP: 4.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.68 | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.42 |
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):