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ID: ALA2251706
Max Phase: Preclinical
Molecular Formula: C10H8F3NO2
Molecular Weight: 231.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=C\C(=O)c1ccc(O)cc1)C(F)(F)F
Standard InChI: InChI=1S/C10H8F3NO2/c11-10(12,13)9(14)5-8(16)6-1-3-7(15)4-2-6/h1-5,15H,14H2/b9-5-
Standard InChI Key: YSSGMUPQIDHXBB-UITAMQMPSA-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: 231.17 | Molecular Weight (Monoisotopic): 231.0507 | AlogP: 1.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.84 | CX Basic pKa: | CX LogP: 1.43 | CX LogD: 1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.60 | Np Likeness Score: 0.12 |
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] |
