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ID: ALA4455922
Max Phase: Preclinical
Molecular Formula: C22H23ClN2O4S
Molecular Weight: 446.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OC)C(=O)C=C)cc1
Standard InChI: InChI=1S/C22H23ClN2O4S/c1-4-13-24-30(27,28)20-9-6-17(7-10-20)12-14-25(22(26)5-2)16-18-15-19(23)8-11-21(18)29-3/h1,5-11,15,24H,2,12-14,16H2,3H3
Standard InChI Key: JHMSHJVQPNQVCO-UHFFFAOYSA-N
Associated Targets(non-human)
NACHT, LRR and PYD domains-containing protein 3 641 Activities
NLR family CARD domain-containing protein 4 37 Activities
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Interferon-inducible protein AIM2 37 Activities
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Mus musculus 284745 Activities
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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 |
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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: 446.96 | Molecular Weight (Monoisotopic): 446.1067 | AlogP: 3.02 | #Rotatable Bonds: 10 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.13 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.41 |
References
| 1. Jiang Y, He L, Green J, Blevins H, Guo C, Patel SH, Halquist MS, McRae M, Venitz J, Wang XY, Zhang S.. (2019) Discovery of Second-Generation NLRP3 Inflammasome Inhibitors: Design, Synthesis, and Biological Characterization., 62 (21): [PMID:31626545] [10.1021/acs.jmedchem.9b01155] |
Source
Source(1):