| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4759995
Max Phase: Preclinical
Molecular Formula: C20H22ClF2N5O3S
Molecular Weight: 485.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)c2cc(Cl)c(C3CC3)nc2N2CCCC(F)(F)CC2)ccn1
Standard InChI: InChI=1S/C20H22ClF2N5O3S/c21-15-11-14(19(29)26-13-4-7-25-16(10-13)32(24,30)31)18(27-17(15)12-2-3-12)28-8-1-5-20(22,23)6-9-28/h4,7,10-12H,1-3,5-6,8-9H2,(H2,24,30,31)(H,25,26,29)
Standard InChI Key: DVOGNPUSMDKLLD-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: 485.94 | Molecular Weight (Monoisotopic): 485.1100 | AlogP: 3.53 | #Rotatable Bonds: 5 |
| 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: 3.58 | CX LogP: 3.20 | CX LogD: 3.18 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.67 | Np Likeness Score: -1.32 |
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):