| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5209190
Max Phase: Preclinical
Molecular Formula: C19H20N4O3S
Molecular Weight: 384.46
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1-c1nnc(-c2ccccc2NS(=O)(=O)C2CC2)[nH]1
Standard InChI: InChI=1S/C19H20N4O3S/c1-2-26-17-10-6-4-8-15(17)19-20-18(21-22-19)14-7-3-5-9-16(14)23-27(24,25)13-11-12-13/h3-10,13,23H,2,11-12H2,1H3,(H,20,21,22)
Standard InChI Key: VMUSCGXPKDKOFC-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: 384.46 | Molecular Weight (Monoisotopic): 384.1256 | AlogP: 3.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.14 | CX Basic pKa: 1.91 | CX LogP: 2.29 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.10 |
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):