| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362948
Max Phase: Preclinical
Molecular Formula: C21H23N3O4S
Molecular Weight: 413.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cccc2ccccc12
Standard InChI: InChI=1S/C21H23N3O4S/c1-24(2)29(26,27)16-11-12-20(28-3)19(13-16)22-14-21(25)23-18-10-6-8-15-7-4-5-9-17(15)18/h4-13,22H,14H2,1-3H3,(H,23,25)
Standard InChI Key: JGBNBZFSIWCXGM-UHFFFAOYSA-N
Associated Targets(Human)
TAR DNA-binding protein 43 40113 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 413.50 | Molecular Weight (Monoisotopic): 413.1409 | AlogP: 3.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 1.50 | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.85 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):