ID: ALA5205222
Chembl Id: CHEMBL5205222
PubChem CID: 168297140
Max Phase: Preclinical
Molecular Formula: C19H22N2O5S
Molecular Weight: 390.46
Associated Items:
Canonical SMILES: COCCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C19H22N2O5S/c1-25-12-13-26-18-9-5-4-8-17(18)20-19(22)15-6-2-3-7-16(15)21-27(23,24)14-10-11-14/h2-9,14,21H,10-13H2,1H3,(H,20,22)
Standard InChI Key: FSRUTXJFUQRFBJ-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: 390.46 | Molecular Weight (Monoisotopic): 390.1249 | AlogP: 2.87 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.60 | CX Basic pKa: ┄ | CX LogP: 2.00 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.64 |
| 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):
