| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763229
Max Phase: Preclinical
Molecular Formula: C22H23F2N5O3S
Molecular Weight: 475.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(N2CCC(F)(F)CC2)c(C(=O)Nc2ccnc(S(N)(=O)=O)c2)cc1C#CC1CC1
Standard InChI: InChI=1S/C22H23F2N5O3S/c1-14-16(5-4-15-2-3-15)12-18(20(27-14)29-10-7-22(23,24)8-11-29)21(30)28-17-6-9-26-19(13-17)33(25,31)32/h6,9,12-13,15H,2-3,7-8,10-11H2,1H3,(H2,25,31,32)(H,26,28,30)
Standard InChI Key: UQGRTUXRGBIUNG-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: 475.52 | Molecular Weight (Monoisotopic): 475.1490 | AlogP: 2.68 | #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: 4.79 | CX LogP: 2.99 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.66 | Np Likeness Score: -1.17 |
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):