| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4750365
Max Phase: Preclinical
Molecular Formula: C22H15ClF5N3O5
Molecular Weight: 531.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(Oc2cc(Cl)c(C)c(F)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F
Standard InChI: InChI=1S/C22H15ClF5N3O5/c1-9-11(23)8-15(35-14-4-3-13(36-22(26,27)28)18(25)19(14)34-2)16(17(9)24)21(33)31-10-5-6-30-12(7-10)20(29)32/h3-8H,1-2H3,(H2,29,32)(H,30,31,33)
Standard InChI Key: RLZFZNTUHCVLMN-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: 531.82 | Molecular Weight (Monoisotopic): 531.0620 | AlogP: 5.37 | #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: 12.67 | CX Basic pKa: 2.74 | CX LogP: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -0.93 |
References
| 1. Blass BE.. (2020) Carboxamides as Modulators of Sodium Channels., 11 (12.0): [PMID:33335654] [10.1021/acsmedchemlett.0c00590] |
Source
Source(1):