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ID: ALA2251703
Max Phase: Preclinical
Molecular Formula: C11H7F3N2O
Molecular Weight: 240.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C(=O)/C=C(\N)C(F)(F)F)cc1
Standard InChI: InChI=1S/C11H7F3N2O/c12-11(13,14)10(16)5-9(17)8-3-1-7(6-15)2-4-8/h1-5H,16H2/b10-5-
Standard InChI Key: SSLBNNYGLVCOJK-YHYXMXQVSA-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: 240.18 | Molecular Weight (Monoisotopic): 240.0510 | AlogP: 2.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: -0.83 |
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] |
