ID: ALA5172368
Chembl Id: CHEMBL5172368
PubChem CID: 168270196
Max Phase: Preclinical
Molecular Formula: C19H20N2O3S
Molecular Weight: 356.45
Associated Items:
Canonical SMILES: O=C(c1ccccc1NS(=O)(=O)C1CC1)N1CCCc2ccccc21
Standard InChI: InChI=1S/C19H20N2O3S/c22-19(21-13-5-7-14-6-1-4-10-18(14)21)16-8-2-3-9-17(16)20-25(23,24)15-11-12-15/h1-4,6,8-10,15,20H,5,7,11-13H2
Standard InChI Key: QIJHBWJGJZHCJI-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: 356.45 | Molecular Weight (Monoisotopic): 356.1195 | AlogP: 3.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.60 | CX Basic pKa: ┄ | CX LogP: 2.56 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.91 | Np Likeness Score: -1.63 |
| 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):
