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ID: ALA3617212
Max Phase: Preclinical
Molecular Formula: C10H9F3N2OS
Molecular Weight: 262.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC(=S)Nc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C10H9F3N2OS/c1-6(16)14-9(17)15-8-4-2-3-7(5-8)10(11,12)13/h2-5H,1H3,(H2,14,15,16,17)
Standard InChI Key: BMKJLSUBVMVQGG-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 262.26 | Molecular Weight (Monoisotopic): 262.0388 | AlogP: 2.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.30 | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.76 | Np Likeness Score: -2.29 |
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] |
