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ID: ALA4277456
Max Phase: Preclinical
Molecular Formula: C17H19ClN2O4S
Molecular Weight: 382.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1
Standard InChI: InChI=1S/C17H19ClN2O4S/c1-19-25(22,23)14-6-3-12(4-7-14)9-10-20-17(21)15-11-13(18)5-8-16(15)24-2/h3-8,11,19H,9-10H2,1-2H3,(H,20,21)
Standard InChI Key: LXYPQRJNQPYTQW-UHFFFAOYSA-N
Associated Targets(non-human)
NLR family CARD domain-containing protein 4 37 Activities
Interferon-inducible protein AIM2 37 Activities
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Mus musculus 284745 Activities
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NACHT, LRR and PYD domains-containing protein 3 641 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 382.87 | Molecular Weight (Monoisotopic): 382.0754 | AlogP: 2.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.18 | CX Basic pKa: | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.54 |
References
| 1. Fulp J, He L, Toldo S, Jiang Y, Boice A, Guo C, Li X, Rolfe A, Sun D, Abbate A, Wang XY, Zhang S.. (2018) Structural Insights of Benzenesulfonamide Analogues as NLRP3 Inflammasome Inhibitors: Design, Synthesis, and Biological Characterization., 61 (12): [PMID:29877709] [10.1021/acs.jmedchem.8b00733] |
| 2. Yue K, Sun S, Jia G, Qin M, Hou X, Chou CJ, Huang C, Li X.. (2022) First-in-Class Hydrazide-Based HDAC6 Selective Inhibitor with Potent Oral Anti-Inflammatory Activity by Attenuating NLRP3 Inflammasome Activation., 65 (18.0): [PMID:36073117] [10.1021/acs.jmedchem.2c00853] |
Source
Source(1):