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ID: ALA3617116
Max Phase: Preclinical
Molecular Formula: C15H10F3N3S
Molecular Weight: 321.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
Standard InChI: InChI=1S/C15H10F3N3S/c16-15(17,18)11-2-1-3-13(8-11)21-14(22)20-12-6-4-10(9-19)5-7-12/h1-8H,(H2,20,21,22)
Standard InChI Key: MEIMEAIYLASHTP-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)
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: 321.33 | Molecular Weight (Monoisotopic): 321.0548 | AlogP: 4.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.85 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.66 | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -2.19 |
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):