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ID: ALA3617124
Max Phase: Preclinical
Molecular Formula: C19H21F3N2S
Molecular Weight: 366.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1
Standard InChI: InChI=1S/C19H21F3N2S/c1-3-4-6-14-9-10-17(13(2)11-14)24-18(25)23-16-8-5-7-15(12-16)19(20,21)22/h5,7-12H,3-4,6H2,1-2H3,(H2,23,24,25)
Standard InChI Key: VDGRESQSNAMFDC-UHFFFAOYSA-N
Associated Targets(Human)
MT4 17854 Activities
Associated Targets(non-human)
Bordetella bronchiseptica 483 Activities
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Pseudomonas aeruginosa 123386 Activities
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Candida parapsilosis 8521 Activities
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Candida albicans 78123 Activities
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Escherichia coli 133304 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: 366.45 | Molecular Weight (Monoisotopic): 366.1378 | AlogP: 6.17 | #Rotatable Bonds: 5 |
| 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: 12.70 | CX Basic pKa: | CX LogP: 7.25 | CX LogD: 7.25 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.86 |
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):