| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4579675
Max Phase: Preclinical
Molecular Formula: C22H20ClN3O5S
Molecular Weight: 473.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(Oc2ccc(NC(=O)Cc3ccccc3Cl)cc2S(N)(=O)=O)c1
Standard InChI: InChI=1S/C22H20ClN3O5S/c1-14(27)25-16-6-4-7-18(12-16)31-20-10-9-17(13-21(20)32(24,29)30)26-22(28)11-15-5-2-3-8-19(15)23/h2-10,12-13H,11H2,1H3,(H,25,27)(H,26,28)(H2,24,29,30)
Standard InChI Key: VOYFBFFROGTVIT-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: 473.94 | Molecular Weight (Monoisotopic): 473.0812 | AlogP: 3.92 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.40 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.76 |
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):