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ID: ALA2251698
Max Phase: Preclinical
Molecular Formula: C15H17F3N2O3
Molecular Weight: 330.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)Nc1ccc(C(=O)/C=C(\N)C(F)(F)F)cc1
Standard InChI: InChI=1S/C15H17F3N2O3/c1-14(2,3)23-13(22)20-10-6-4-9(5-7-10)11(21)8-12(19)15(16,17)18/h4-8H,19H2,1-3H3,(H,20,22)/b12-8-
Standard InChI Key: JSBFMADZQJILJU-WQLSENKSSA-N
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: 330.31 | Molecular Weight (Monoisotopic): 330.1191 | AlogP: 3.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.75 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -0.78 |
References
| 1. Gellerman G, Pariente N, Paz Z, Shnaiderman A, Yarden O.. (2009) Synthesis and antifungal activity of beta-trifluoroalkyl aminovinyl ketone derivatives., 57 (18): [PMID:19711891] [10.1021/jf902190w] |
