| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5209542
Max Phase: Preclinical
Molecular Formula: C18H16N2O4S
Molecular Weight: 356.40
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc2occc12)c1ccccc1NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C18H16N2O4S/c21-18(19-15-6-3-7-17-13(15)10-11-24-17)14-4-1-2-5-16(14)20-25(22,23)12-8-9-12/h1-7,10-12,20H,8-9H2,(H,19,21)
Standard InChI Key: NSRDWXLFMANRRP-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: 356.40 | Molecular Weight (Monoisotopic): 356.0831 | AlogP: 3.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.41 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.60 | CX Basic pKa: | CX LogP: 2.37 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.19 |
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):