ID: ALA5172305
Chembl Id: CHEMBL5172305
PubChem CID: 168270990
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O4S
Molecular Weight: 394.88
Associated Items:
Canonical SMILES: CCOc1ccccc1NC(=O)c1ccc(Cl)cc1NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C18H19ClN2O4S/c1-2-25-17-6-4-3-5-15(17)20-18(22)14-10-7-12(19)11-16(14)21-26(23,24)13-8-9-13/h3-7,10-11,13,21H,2,8-9H2,1H3,(H,20,22)
Standard InChI Key: NIMGCDBFXWGUAD-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: 394.88 | Molecular Weight (Monoisotopic): 394.0754 | AlogP: 3.90 | #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: 7.42 | CX Basic pKa: ┄ | CX LogP: 3.01 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -1.92 |
| 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] |
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