| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4593104
Max Phase: Preclinical
Molecular Formula: C21H18Cl2N2O4S
Molecular Weight: 465.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(S(N)(=O)=O)c1)c1ccccc1Cl
Standard InChI: InChI=1S/C21H18Cl2N2O4S/c1-13(17-7-2-3-8-18(17)23)21(26)25-15-9-10-19(20(12-15)30(24,27)28)29-16-6-4-5-14(22)11-16/h2-13H,1H3,(H,25,26)(H2,24,27,28)
Standard InChI Key: VEWWKDDLVHOWCW-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: 465.36 | Molecular Weight (Monoisotopic): 464.0364 | AlogP: 5.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.40 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.61 |
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):