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ID: ALA2315733
Max Phase: Preclinical
Molecular Formula: C13H8FN3OS2
Molecular Weight: 305.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N/C(=N\c2nccs2)S/C1=C\c1cccc(F)c1
Standard InChI: InChI=1S/C13H8FN3OS2/c14-9-3-1-2-8(6-9)7-10-11(18)16-13(20-10)17-12-15-4-5-19-12/h1-7H,(H,15,16,17,18)/b10-7-
Standard InChI Key: BJVXNDAJTMFZON-YFHOEESVSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
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Cyclooxygenase-1 5266 Activities
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Aspergillus niger 16508 Activities
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Aspergillus flavus 8875 Activities
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Aspergillus fumigatus 16427 Activities
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Trichoderma viride 1263 Activities
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Penicillium ochrochloron 549 Activities
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Talaromyces funiculosus 619 Activities
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Escherichia coli 133304 Activities
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Salmonella typhi 4293 Activities
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Pseudomonas aeruginosa 123386 Activities
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Listeria monocytogenes 2626 Activities
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Micrococcus flavus 568 Activities
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Bacillus cereus 7522 Activities
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Staphylococcus aureus 210822 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: 305.36 | Molecular Weight (Monoisotopic): 305.0093 | AlogP: 3.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.77 | CX Basic pKa: 0.20 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -2.37 |
References
| 1. Apostolidis I, Liaras K, Geronikaki A, Hadjipavlou-Litina D, Gavalas A, Soković M, Glamočlija J, Ćirić A.. (2013) Synthesis and biological evaluation of some 5-arylidene-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-ones as dual anti-inflammatory/antimicrobial agents., 21 (2): [PMID:23219856] [10.1016/j.bmc.2012.10.046] |
Source
Source(1):