| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4764433
Max Phase: Preclinical
Molecular Formula: C19H23F2N5O3S
Molecular Weight: 439.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCCC(F)(F)CC2)nc1C
Standard InChI: InChI=1S/C19H23F2N5O3S/c1-12-10-15(18(27)25-14-4-7-23-16(11-14)30(22,28)29)17(24-13(12)2)26-8-3-5-19(20,21)6-9-26/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H2,22,28,29)(H,23,25,27)
Standard InChI Key: AJTKXBXYINEDCZ-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: 439.49 | Molecular Weight (Monoisotopic): 439.1490 | AlogP: 2.62 | #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: 6.19 | CX LogP: 2.33 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.76 | Np Likeness Score: -1.39 |
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):