| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4759624
Max Phase: Preclinical
Molecular Formula: C23H17F6N3O5
Molecular Weight: 529.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC(F)(F)F)ccc1Oc1ccc(C(F)(F)F)c(C)c1C(=O)Nc1ccnc(C(N)=O)c1
Standard InChI: InChI=1S/C23H17F6N3O5/c1-11-14(22(24,25)26)4-6-17(19(11)21(34)32-12-7-8-31-15(9-12)20(30)33)36-16-5-3-13(10-18(16)35-2)37-23(27,28)29/h3-10H,1-2H3,(H2,30,33)(H,31,32,34)
Standard InChI Key: UVJHUPNZTWXCAY-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: 529.39 | Molecular Weight (Monoisotopic): 529.1072 | AlogP: 5.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 2.75 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: -0.89 |
References
| 1. Blass BE.. (2020) Carboxamides as Modulators of Sodium Channels., 11 (12.0): [PMID:33335654] [10.1021/acsmedchemlett.0c00590] |
Source
Source(1):