| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4744908
Max Phase: Preclinical
Molecular Formula: C22H15ClF5N3O6
Molecular Weight: 547.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(Cl)cc(Oc2ccc(OC(F)(F)F)c(F)c2OC)c(C(=O)Nc2ccnc(C(N)=O)c2)c1F
Standard InChI: InChI=1S/C22H15ClF5N3O6/c1-34-18-10(23)8-14(36-13-4-3-12(37-22(26,27)28)16(24)19(13)35-2)15(17(18)25)21(33)31-9-5-6-30-11(7-9)20(29)32/h3-8H,1-2H3,(H2,29,32)(H,30,31,33)
Standard InChI Key: UNZJJSNMFVNRCI-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: 547.82 | Molecular Weight (Monoisotopic): 547.0570 | AlogP: 5.07 | #Rotatable Bonds: 8 |
| Polar Surface Area: 122.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 2.74 | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -0.90 |
References
| 1. Blass BE.. (2020) Carboxamides as Modulators of Sodium Channels., 11 (12.0): [PMID:33335654] [10.1021/acsmedchemlett.0c00590] |
Source
Source(1):