| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4777598
Max Phase: Preclinical
Molecular Formula: C19H20F5N5O3S
Molecular Weight: 493.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(N2CCCC(F)(F)CC2)c(C(=O)Nc2ccnc(S(N)(=O)=O)c2)cc1C(F)(F)F
Standard InChI: InChI=1S/C19H20F5N5O3S/c1-11-14(19(22,23)24)10-13(16(27-11)29-7-2-4-18(20,21)5-8-29)17(30)28-12-3-6-26-15(9-12)33(25,31)32/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,25,31,32)(H,26,28,30)
Standard InChI Key: IFWUDQJJPUXEKC-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: 493.46 | Molecular Weight (Monoisotopic): 493.1207 | AlogP: 3.33 | #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: 4.82 | CX LogP: 2.69 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -1.35 |
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):