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ID: ALA3617127
Max Phase: Preclinical
Molecular Formula: C13H11F3N2OS
Molecular Weight: 300.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cccc(NC(=S)NCc2ccco2)c1
Standard InChI: InChI=1S/C13H11F3N2OS/c14-13(15,16)9-3-1-4-10(7-9)18-12(20)17-8-11-5-2-6-19-11/h1-7H,8H2,(H2,17,18,20)
Standard InChI Key: QZRJSRJXPLWMQL-UHFFFAOYSA-N
Associated Targets(Human)
MT4 17854 Activities
Associated Targets(non-human)
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: 300.31 | Molecular Weight (Monoisotopic): 300.0544 | AlogP: 3.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.38 | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -2.41 |
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):