| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791601
Max Phase: Preclinical
Molecular Formula: C19H21N3O6S
Molecular Weight: 419.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CNS(=O)(=O)c1ccccc1C(=O)N1CCOCC1)Nc1ccc(O)cc1
Standard InChI: InChI=1S/C19H21N3O6S/c23-15-7-5-14(6-8-15)21-18(24)13-20-29(26,27)17-4-2-1-3-16(17)19(25)22-9-11-28-12-10-22/h1-8,20,23H,9-13H2,(H,21,24)
Standard InChI Key: OHQUGGLLIHIBJO-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: 419.46 | Molecular Weight (Monoisotopic): 419.1151 | AlogP: 0.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.13 | CX Basic pKa: | CX LogP: 0.49 | CX LogD: 0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -1.79 |
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):