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ID: ALA3087551
Max Phase: Preclinical
Molecular Formula: C15H11F3N2OS
Molecular Weight: 324.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1
Standard InChI: InChI=1S/C15H11F3N2OS/c16-15(17,18)11-7-4-8-12(9-11)19-14(22)20-13(21)10-5-2-1-3-6-10/h1-9H,(H2,19,20,21,22)
Standard InChI Key: FHPQVWUHWIPMIS-UHFFFAOYSA-N
Associated Targets(Human)
MT4 17854 Activities
Associated Targets(non-human)
Candida tropicalis 8381 Activities
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Saccharomyces cerevisiae 19171 Activities
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Aspergillus flavus 8875 Activities
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Aspergillus niger 16508 Activities
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Urease 750 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 Activities
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Bacillus subtilis 32866 Activities
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Bacillus cereus 7522 Activities
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Enterococcus hirae 484 Activities
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Enterococcus faecalis 29875 Activities
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Micrococcus luteus 7463 Activities
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Proteus vulgaris 5823 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
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Mechanisms of Action
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Properties
| Molecular Weight: 324.33 | Molecular Weight (Monoisotopic): 324.0544 | AlogP: 3.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.11 | CX Basic pKa: | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -2.11 |
References
| 1. Rauf MK, Talib A, Badshah A, Zaib S, Shoaib K, Shahid M, Flörke U, Imtiaz-ud-Din, Iqbal J.. (2013) Solution-phase microwave assisted parallel synthesis of N,N'-disubstituted thioureas derived from benzoic acid: biological evaluation and molecular docking studies., 70 [PMID:24185379] [10.1016/j.ejmech.2013.10.012] |
| 2. 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):