| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4765043
Max Phase: Preclinical
Molecular Formula: C22H19Cl2N3O5S
Molecular Weight: 508.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CNS(=O)(=O)c1ccccc1C(=O)NCc1ccc(Cl)c(Cl)c1)Nc1ccc(O)cc1
Standard InChI: InChI=1S/C22H19Cl2N3O5S/c23-18-10-5-14(11-19(18)24)12-25-22(30)17-3-1-2-4-20(17)33(31,32)26-13-21(29)27-15-6-8-16(28)9-7-15/h1-11,26,28H,12-13H2,(H,25,30)(H,27,29)
Standard InChI Key: GZMNVGLLXJLTLY-UHFFFAOYSA-N
Associated Targets(Human)
Hepatocyte 2737 Activities
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: 508.38 | Molecular Weight (Monoisotopic): 507.0422 | AlogP: 3.55 | #Rotatable Bonds: 8 |
| Polar Surface Area: 124.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.13 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.72 |
References
| 1. Bazan HA,Bhattacharjee S,Burgos C,Recio J,Abet V,Pahng AR,Jun B,Heap J,Ledet AJ,Gordon WC,Edwards S,Paul D,Alvarez-Builla J,Bazan NG. (2020) A novel pipeline of 2-(benzenesulfonamide)-N-(4-hydroxyphenyl) acetamide analgesics that lack hepatotoxicity and retain antipyresis., 202 [PMID:32629335] [10.1016/j.ejmech.2020.112600] |
Source
Source(1):