| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4555657
Max Phase: Preclinical
Molecular Formula: C20H22ClFN2O5S
Molecular Weight: 456.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)Cc2c(F)cccc2Cl)ccc1OCC1CCOCC1
Standard InChI: InChI=1S/C20H22ClFN2O5S/c21-16-2-1-3-17(22)15(16)11-20(25)24-14-4-5-18(19(10-14)30(23,26)27)29-12-13-6-8-28-9-7-13/h1-5,10,13H,6-9,11-12H2,(H,24,25)(H2,23,26,27)
Standard InChI Key: IALLQFKICYNKHR-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 4 516 Activities
Pregnane X receptor 6667 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 456.92 | Molecular Weight (Monoisotopic): 456.0922 | AlogP: 3.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.53 | CX Basic pKa: | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -2.04 |
References
| 1. Werner S, Mesch S, Hillig RC, Ter Laak A, Klint J, Neagoe I, Laux-Biehlmann A, Dahllöf H, Bräuer N, Puetter V, Nubbemeyer R, Schulz S, Bairlein M, Zollner TM, Steinmeyer A.. (2019) Discovery and Characterization of the Potent and Selective P2X4 Inhibitor N-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile., 62 (24): [PMID:31746599] [10.1021/acs.jmedchem.9b01304] |
Source
Source(1):