| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4759895
Max Phase: Preclinical
Molecular Formula: C22H20N4O7S
Molecular Weight: 484.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CNS(=O)(=O)c1ccccc1C(=O)NCc1ccc([N+](=O)[O-])cc1)Nc1ccc(O)cc1
Standard InChI: InChI=1S/C22H20N4O7S/c27-18-11-7-16(8-12-18)25-21(28)14-24-34(32,33)20-4-2-1-3-19(20)22(29)23-13-15-5-9-17(10-6-15)26(30)31/h1-12,24,27H,13-14H2,(H,23,29)(H,25,28)
Standard InChI Key: LFWZZQPSOXKGTL-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: 484.49 | Molecular Weight (Monoisotopic): 484.1053 | AlogP: 2.15 | #Rotatable Bonds: 9 |
| Polar Surface Area: 167.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.13 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.20 | 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):