| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4439182
Max Phase: Preclinical
Molecular Formula: C23H24ClN3O3
Molecular Weight: 425.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(NC(=O)c2c(-c3ccc(Cl)cc3)noc2N2CCOCC2)c(C)c1
Standard InChI: InChI=1S/C23H24ClN3O3/c1-14-12-15(2)20(16(3)13-14)25-22(28)19-21(17-4-6-18(24)7-5-17)26-30-23(19)27-8-10-29-11-9-27/h4-7,12-13H,8-11H2,1-3H3,(H,25,28)
Standard InChI Key: VXPCBDFPMORQDU-UHFFFAOYSA-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: 425.92 | Molecular Weight (Monoisotopic): 425.1506 | AlogP: 5.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.74 | CX Basic pKa: 0.82 | CX LogP: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.62 |
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):