| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201781
Max Phase: Preclinical
Molecular Formula: C18H20N2O4S
Molecular Weight: 360.44
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N(C)C(=O)c1ccccc1NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C18H20N2O4S/c1-20(16-9-5-6-10-17(16)24-2)18(21)14-7-3-4-8-15(14)19-25(22,23)13-11-12-13/h3-10,13,19H,11-12H2,1-2H3
Standard InChI Key: YUPNCOSWUPVCSC-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: 360.44 | Molecular Weight (Monoisotopic): 360.1144 | AlogP: 2.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.60 | CX Basic pKa: | CX LogP: 1.91 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -1.59 |
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):