ID: ALA5202757
Chembl Id: CHEMBL5202757
PubChem CID: 168292881
Max Phase: Preclinical
Molecular Formula: C18H18N2O4S
Molecular Weight: 358.42
Associated Items:
Canonical SMILES: O=C(c1ccccc1NS(=O)(=O)C1CC1)N1CCOc2ccccc21
Standard InChI: InChI=1S/C18H18N2O4S/c21-18(20-11-12-24-17-8-4-3-7-16(17)20)14-5-1-2-6-15(14)19-25(22,23)13-9-10-13/h1-8,13,19H,9-12H2
Standard InChI Key: GORJEPDWXRKFQY-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: 358.42 | Molecular Weight (Monoisotopic): 358.0987 | AlogP: 2.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.60 | CX Basic pKa: ┄ | CX LogP: 1.74 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.91 | Np Likeness Score: -1.68 |
| 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):
