| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4748000
Max Phase: Preclinical
Molecular Formula: C18H21N3O5S
Molecular Weight: 391.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)c1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(O)cc1
Standard InChI: InChI=1S/C18H21N3O5S/c1-12(2)20-18(24)15-5-3-4-6-16(15)27(25,26)19-11-17(23)21-13-7-9-14(22)10-8-13/h3-10,12,19,22H,11H2,1-2H3,(H,20,24)(H,21,23)
Standard InChI Key: XVIRQUPKJKMFRN-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: 391.45 | Molecular Weight (Monoisotopic): 391.1202 | AlogP: 1.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.13 | CX Basic pKa: | CX LogP: 1.26 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.60 |
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):