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ID: ALA3198690
Max Phase: Preclinical
Molecular Formula: C15H16F3NO4
Molecular Weight: 331.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(/C=N/c1ccc(C(F)(F)F)cc1)=C(/O)OCC
Standard InChI: InChI=1S/C15H16F3NO4/c1-3-22-13(20)12(14(21)23-4-2)9-19-11-7-5-10(6-8-11)15(16,17)18/h5-9,20H,3-4H2,1-2H3/b13-12-,19-9+
Standard InChI Key: GSAWJVJSOHVCOV-YRLMKZJQSA-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: 331.29 | Molecular Weight (Monoisotopic): 331.1031 | AlogP: 3.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.18 | CX Basic pKa: | CX LogP: 3.89 | CX LogD: 3.47 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: -0.79 |
References
| 1. PubChem BioAssay data set, |
