| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195160
Max Phase: Preclinical
Molecular Formula: C18H18F2N2O4S
Molecular Weight: 396.42
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(F)cc1NC(=O)c1cc(F)ccc1NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C18H18F2N2O4S/c1-2-26-17-8-4-12(20)10-16(17)21-18(23)14-9-11(19)3-7-15(14)22-27(24,25)13-5-6-13/h3-4,7-10,13,22H,2,5-6H2,1H3,(H,21,23)
Standard InChI Key: NWQYHNJNDPEQRD-UHFFFAOYSA-N
Associated Targets(Human)
TSPO Tchem Translocator protein (484 Activities)
MRGPRX1 Tchem Mas-related G-protein coupled receptor member X1 (365 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 396.42 | Molecular Weight (Monoisotopic): 396.0955 | AlogP: 3.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.50 | 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: 2.69 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.92 |
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):