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ID: ALA1784754
Max Phase: Preclinical
Molecular Formula: C14H14N2OS
Molecular Weight: 258.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc(C)c(C(=O)/C=C/c2ccccc2)s1
Standard InChI: InChI=1S/C14H14N2OS/c1-10-13(18-14(15-2)16-10)12(17)9-8-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,15,16)/b9-8+
Standard InChI Key: FFZKLRWVNFFAQI-CMDGGOBGSA-N
Associated Targets(non-human)
Trichoderma viride 1263 Activities
Aspergillus fumigatus 16427 Activities
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Aspergillus niger 16508 Activities
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Aspergillus versicolor 452 Activities
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Aspergillus ochraceus 560 Activities
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Talaromyces funiculosus 619 Activities
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Penicillium ochrochloron 549 Activities
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Enterococcus faecalis 29875 Activities
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Escherichia coli 133304 Activities
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Salmonella typhimurium 15756 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
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Mechanisms of Action
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Properties
| Molecular Weight: 258.35 | Molecular Weight (Monoisotopic): 258.0827 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.28 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: -1.14 |
References
| 1. Liaras K, Geronikaki A, Glamočlija J, Cirić A, Soković M.. (2011) Thiazole-based chalcones as potent antimicrobial agents. Synthesis and biological evaluation., 19 (10): [PMID:21524583] [10.1016/j.bmc.2011.04.007] |
Source
Source(1):