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ID: ALA601616
Max Phase: Preclinical
Molecular Formula: C14H10ClF3N2S
Molecular Weight: 330.76
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): SJ000191886
Synonyms from Alternative Forms(1):
Canonical SMILES: FC(F)(F)c1cccc(NC(=S)Nc2cccc(Cl)c2)c1
Standard InChI: InChI=1S/C14H10ClF3N2S/c15-10-4-2-6-12(8-10)20-13(21)19-11-5-1-3-9(7-11)14(16,17)18/h1-8H,(H2,19,20,21)
Standard InChI Key: LJBZBKNSZJQBBC-UHFFFAOYSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Eyes absent homolog 2 5884 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Alpha-synuclein 10960 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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MT4 17854 Activities
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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)
Plasmodium falciparum 966862 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Nonstructural protein 1 33327 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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
| 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: 330.76 | Molecular Weight (Monoisotopic): 330.0205 | AlogP: 5.17 | #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: 12.61 | CX Basic pKa: | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -2.02 |
References
| 1. Guiguemde WA, Shelat AA, Bouck D, Duffy S, Crowther GJ, Davis PH, Smithson DC, Connelly M, Clark J, Zhu F, Jiménez-Díaz MB, Martinez MS, Wilson EB, Tripathi AK, Gut J, Sharlow ER, Bathurst I, El Mazouni F, Fowble JW, Forquer I, McGinley PL, Castro S, Angulo-Barturen I, Ferrer S, Rosenthal PJ, Derisi JL, Sullivan DJ, Lazo JS, Roos DS, Riscoe MK, Phillips MA, Rathod PK, Van Voorhis WC, Avery VM, Guy RK.. (2010) Chemical genetics of Plasmodium falciparum., 465 (7296): [PMID:20485428] [10.1038/nature09099] |
| 2. PubChem BioAssay data set, |
| 3. 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(3):