| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362898
Max Phase: Preclinical
Molecular Formula: C22H24N2O5S
Molecular Weight: 428.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)NC(=O)C2(C)CCN2C(=O)C2(c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C22H24N2O5S/c1-21(19(25)23-30(27,28)18-10-8-17(29-2)9-11-18)14-15-24(21)20(26)22(12-13-22)16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,23,25)
Standard InChI Key: NXAQSQUQCXQAKG-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: 428.51 | Molecular Weight (Monoisotopic): 428.1406 | AlogP: 2.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.78 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.00 | CX Basic pKa: | CX LogP: 2.53 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.76 | Np Likeness Score: -0.69 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):