ID: ALA5207364
Chembl Id: CHEMBL5207364
PubChem CID: 168294323
Max Phase: Preclinical
Molecular Formula: C17H18N2O4S
Molecular Weight: 346.41
Associated Items:
Canonical SMILES: COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)C2CC2)cc1
Standard InChI: InChI=1S/C17H18N2O4S/c1-23-13-8-6-12(7-9-13)18-17(20)15-4-2-3-5-16(15)19-24(21,22)14-10-11-14/h2-9,14,19H,10-11H2,1H3,(H,18,20)
Standard InChI Key: KQEUWCFCVCVHCU-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: 346.41 | Molecular Weight (Monoisotopic): 346.0987 | AlogP: 2.85 | #Rotatable Bonds: 6 |
| 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: 2.05 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -1.60 |
| 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] |
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