ID: ALA5186474
Chembl Id: CHEMBL5186474
PubChem CID: 168278611
Max Phase: Preclinical
Molecular Formula: C19H20N2O4S
Molecular Weight: 372.45
Associated Items:
Canonical SMILES: O=C(Nc1cccc2c1OCCC2)c1ccccc1NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C19H20N2O4S/c22-19(20-17-9-3-5-13-6-4-12-25-18(13)17)15-7-1-2-8-16(15)21-26(23,24)14-10-11-14/h1-3,5,7-9,14,21H,4,6,10-12H2,(H,20,22)
Standard InChI Key: TZIVSSAHFHYQJW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 372.45 | Molecular Weight (Monoisotopic): 372.1144 | AlogP: 3.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.60 | CX Basic pKa: ┄ | CX LogP: 2.53 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -1.17 |
| 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(1):
