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ID: ALA3126449
Max Phase: Preclinical
Molecular Formula: C20H16N8OS2
Molecular Weight: 448.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nnnc1SCC(=O)N/N=c1/scc(-c2ccc(C#N)cc2)n1-c1ccccc1
Standard InChI: InChI=1S/C20H16N8OS2/c1-27-19(24-25-26-27)31-13-18(29)22-23-20-28(16-5-3-2-4-6-16)17(12-30-20)15-9-7-14(11-21)8-10-15/h2-10,12H,13H2,1H3,(H,22,29)/b23-20+
Standard InChI Key: WNCOVXLHGRGMNB-BSYVCWPDSA-N
Associated Targets(non-human)
C6 2371 Activities
NIH3T3 5395 Activities
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Candida albicans 78123 Activities
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Fusarium culmorum 260 Activities
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Fusarium verticillioides 912 Activities
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Fusarium solani 1274 Activities
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Aspergillus ochraceus 560 Activities
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Trichoderma harzianum 66 Activities
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Penicillium chrysogenum 1593 Activities
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Aspergillus parasiticus 296 Activities
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Bacillus subtilis 32866 Activities
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Micrococcus luteus 7463 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Listeria monocytogenes 2626 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: 448.54 | Molecular Weight (Monoisotopic): 448.0888 | AlogP: 2.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.78 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: 1.19 | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -2.73 |
References
| 1. Altıntop MD, Kaplancıklı ZA, Ciftçi GA, Demirel R.. (2014) Synthesis and biological evaluation of thiazoline derivatives as new antimicrobial and anticancer agents., 74 [PMID:24480358] [10.1016/j.ejmech.2013.12.060] |
Source
Source(1):