| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207415
Max Phase: Preclinical
Molecular Formula: C18H18N2O5S
Molecular Weight: 374.42
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C18H18N2O5S/c21-18(19-12-5-8-16-17(11-12)25-10-9-24-16)14-3-1-2-4-15(14)20-26(22,23)13-6-7-13/h1-5,8,11,13,20H,6-7,9-10H2,(H,19,21)
Standard InChI Key: UNMLUACKKRUNNG-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: 374.42 | Molecular Weight (Monoisotopic): 374.0936 | AlogP: 2.61 | #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: 1.72 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -1.68 |
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):