| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208746
Max Phase: Preclinical
Molecular Formula: C17H19N3O4S
Molecular Weight: 361.42
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1NC(=O)c1ncccc1NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C17H19N3O4S/c1-2-24-15-8-4-3-6-13(15)19-17(21)16-14(7-5-11-18-16)20-25(22,23)12-9-10-12/h3-8,11-12,20H,2,9-10H2,1H3,(H,19,21)
Standard InChI Key: UWPGNFHLNLRMON-UHFFFAOYSA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X1 365 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 361.42 | Molecular Weight (Monoisotopic): 361.1096 | AlogP: 2.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.75 | CX Basic pKa: | CX LogP: 1.58 | CX LogD: 1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -1.66 |
References
| 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
Source(1):