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ID: ALA2251700
Max Phase: Preclinical
Molecular Formula: C10H7BrF3NO
Molecular Weight: 294.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=C\C(=O)c1cccc(Br)c1)C(F)(F)F
Standard InChI: InChI=1S/C10H7BrF3NO/c11-7-3-1-2-6(4-7)8(16)5-9(15)10(12,13)14/h1-5H,15H2/b9-5-
Standard InChI Key: CZMROHSCGBGSDD-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: 294.07 | Molecular Weight (Monoisotopic): 292.9663 | AlogP: 3.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: -0.64 |
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] |
