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ID: ALA2391027
Max Phase: Preclinical
Molecular Formula: C27H27N3O4S
Molecular Weight: 489.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)cc3)c(=O)n2C1c1ccccc1
Standard InChI: InChI=1S/C27H27N3O4S/c1-3-34-26(32)23-18(2)28-27-30(24(23)20-7-5-4-6-8-20)25(31)22(35-27)17-19-9-11-21(12-10-19)29-13-15-33-16-14-29/h4-12,17,24H,3,13-16H2,1-2H3/b22-17-
Standard InChI Key: YWXDSKQZJXAVFZ-XLNRJJMWSA-N
Associated Targets(Human)
IL6 Tclin Interleukin-6 (43 Activities)
TNF Tclin TNF-alpha (1897 Activities)
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Associated Targets(non-human)
RAW264.7 (28094 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: 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: 489.60 | Molecular Weight (Monoisotopic): 489.1722 | AlogP: 2.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.13 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.92 | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.52 | Np Likeness Score: -1.67 |
References
| 1. Hu J, Wang Y, Wei X, Wu X, Chen G, Cao G, Shen X, Zhang X, Tang Q, Liang G, Li X.. (2013) Synthesis and biological evaluation of novel thiazolidinone derivatives as potential anti-inflammatory agents., 64 [PMID:23644212] [10.1016/j.ejmech.2013.04.010] |
| 2. Chen T, Zhu G, Meng X, Zhang X.. (2020) Recent developments of small molecules with anti-inflammatory activities for the treatment of acute lung injury., 207 [PMID:32916382] [10.1016/j.ejmech.2020.112660] |
Source
Source(1):