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ID: ALA3617117
Max Phase: Preclinical
Molecular Formula: C14H10F3IN2S
Molecular Weight: 422.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cccc(NC(=S)Nc2ccc(I)cc2)c1
Standard InChI: InChI=1S/C14H10F3IN2S/c15-14(16,17)9-2-1-3-12(8-9)20-13(21)19-11-6-4-10(18)5-7-11/h1-8H,(H2,19,20,21)
Standard InChI Key: SCTFBAABBBWPDJ-UHFFFAOYSA-N
Associated Targets(Human)
MT4 17854 Activities
CCRF-CEM 65223 Activities
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WIL2-NS 170 Activities
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CCRF-SB 186 Activities
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Associated Targets(non-human)
Candida albicans 78123 Activities
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Bordetella bronchiseptica 483 Activities
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Pseudomonas aeruginosa 123386 Activities
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Candida parapsilosis 8521 Activities
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Escherichia coli 133304 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: 422.21 | Molecular Weight (Monoisotopic): 421.9562 | AlogP: 5.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.68 | CX Basic pKa: | CX LogP: 5.82 | CX LogD: 5.82 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: -2.20 |
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):