| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4777784
Max Phase: Preclinical
Molecular Formula: C17H18ClF2N5O3S
Molecular Weight: 445.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)c2cc(Cl)cnc2N2CCCC(F)(F)CC2)ccn1
Standard InChI: InChI=1S/C17H18ClF2N5O3S/c18-11-8-13(15(23-10-11)25-6-1-3-17(19,20)4-7-25)16(26)24-12-2-5-22-14(9-12)29(21,27)28/h2,5,8-10H,1,3-4,6-7H2,(H2,21,27,28)(H,22,24,26)
Standard InChI Key: VHKLFIGPAONMKC-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: 445.88 | Molecular Weight (Monoisotopic): 445.0787 | AlogP: 2.66 | #Rotatable Bonds: 4 |
| 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: 3.03 | CX LogP: 2.28 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.75 | Np Likeness Score: -1.70 |
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):