| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199642
Max Phase: Preclinical
Molecular Formula: C19H20N2O5S
Molecular Weight: 388.45
Associated Items:
Representations
Canonical SMILES: CC1(C)Oc2cccc(NC(=O)c3ccccc3NS(=O)(=O)C3CC3)c2O1
Standard InChI: InChI=1S/C19H20N2O5S/c1-19(2)25-16-9-5-8-15(17(16)26-19)20-18(22)13-6-3-4-7-14(13)21-27(23,24)12-10-11-12/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)
Standard InChI Key: FNKNKQQTSOPJCU-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: 388.45 | Molecular Weight (Monoisotopic): 388.1093 | AlogP: 3.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.60 | CX Basic pKa: | CX LogP: 2.31 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -1.02 |
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):