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ID: ALA3617126
Max Phase: Preclinical
Molecular Formula: C17H15F3N2O2S
Molecular Weight: 368.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
Standard InChI: InChI=1S/C17H15F3N2O2S/c1-2-24-15(23)11-6-8-13(9-7-11)21-16(25)22-14-5-3-4-12(10-14)17(18,19)20/h3-10H,2H2,1H3,(H2,21,22,25)
Standard InChI Key: GDUHRWRYUHAHMW-UHFFFAOYSA-N
Associated Targets(Human)
MT4 17854 Activities
Associated Targets(non-human)
Bordetella bronchiseptica 483 Activities
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Pseudomonas aeruginosa 123386 Activities
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Candida parapsilosis 8521 Activities
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Candida albicans 78123 Activities
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Escherichia coli 133304 Activities
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Mycobacterium tuberculosis 203094 Activities
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Human immunodeficiency virus 1 70413 Activities
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Yellow fever virus 1530 Activities
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Coxsackievirus B5 476 Activities
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Poliovirus 1 1274 Activities
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Rice stripe virus 38 Activities
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Vesicular stomatitis virus 4460 Activities
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Vaccinia virus 4609 Activities
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Human alphaherpesvirus 1 11089 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: 368.38 | Molecular Weight (Monoisotopic): 368.0806 | AlogP: 4.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.65 | CX Basic pKa: | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.66 |
References
| 1. Bielenica A, Stefańska J, Stępień K, Napiórkowska A, Augustynowicz-Kopeć E, Sanna G, Madeddu S, Boi S, Giliberti G, Wrzosek M, Struga M.. (2015) Synthesis, cytotoxicity and antimicrobial activity of thiourea derivatives incorporating 3-(trifluoromethyl)phenyl moiety., 101 [PMID:26119992] [10.1016/j.ejmech.2015.06.027] |
Source
Source(1):