| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781110
Max Phase: Preclinical
Molecular Formula: C21H25F2N5O3S
Molecular Weight: 465.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)c2ccc(CC3CC3)nc2N2CCCC(F)(F)CC2)ccn1
Standard InChI: InChI=1S/C21H25F2N5O3S/c22-21(23)7-1-10-28(11-8-21)19-17(5-4-15(26-19)12-14-2-3-14)20(29)27-16-6-9-25-18(13-16)32(24,30)31/h4-6,9,13-14H,1-3,7-8,10-12H2,(H2,24,30,31)(H,25,27,29)
Standard InChI Key: GUEJTBCSKZGCPZ-UHFFFAOYSA-N
Associated Targets(Human)
Sodium channel protein type X alpha subunit 396 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: 465.53 | Molecular Weight (Monoisotopic): 465.1646 | AlogP: 2.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 118.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.78 | CX Basic pKa: 5.58 | CX LogP: 2.78 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.68 | Np Likeness Score: -1.27 |
References
| 1. Blass BE. (2020) 2-Amino-N-heteroaryl-nicotimamides as Na1.8 Inhibitors., 11 (12.0): [PMID:33335650] [10.1021/acsmedchemlett.0c00568] |
Source
Source(1):