ID: ALA5206207
Chembl Id: CHEMBL5206207
PubChem CID: 168296985
Max Phase: Preclinical
Molecular Formula: C17H16N2O5S
Molecular Weight: 360.39
Associated Items:
Canonical SMILES: O=C(Nc1cccc2c1OCO2)c1ccccc1NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C17H16N2O5S/c20-17(18-14-6-3-7-15-16(14)24-10-23-15)12-4-1-2-5-13(12)19-25(21,22)11-8-9-11/h1-7,11,19H,8-10H2,(H,18,20)
Standard InChI Key: VHNKYNXQFVLJRG-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: 360.39 | Molecular Weight (Monoisotopic): 360.0780 | AlogP: 2.57 | #Rotatable Bonds: 5 |
| 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: 1.83 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: -1.23 |
| 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):
