ID: ALA5209208
Chembl Id: CHEMBL5209208
PubChem CID: 168297522
Max Phase: Preclinical
Molecular Formula: C19H22N2O4S
Molecular Weight: 374.46
Associated Items:
Canonical SMILES: CCOc1ccccc1NC(=O)c1ccc(C)cc1NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C19H22N2O4S/c1-3-25-18-7-5-4-6-16(18)20-19(22)15-11-8-13(2)12-17(15)21-26(23,24)14-9-10-14/h4-8,11-12,14,21H,3,9-10H2,1-2H3,(H,20,22)
Standard InChI Key: PGNWMLYNOLFEMH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 374.46 | Molecular Weight (Monoisotopic): 374.1300 | AlogP: 3.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.62 | CX Basic pKa: ┄ | CX LogP: 2.92 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -1.82 |
| 1. Sharma S, Peng Q, Vadukoot AK, Aretz CD, Jensen AA, Wallick AI, Dong X, Hopkins CR.. (2022) Synthesis and Biological Characterization of a Series of 2-Sulfonamidebenzamides as Allosteric Modulators of MrgX1., 13 (5.0): [PMID:35586421] [10.1021/acsmedchemlett.2c00100] |
Source(1):
