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ID: ALA1721597
Max Phase: Preclinical
Molecular Formula: C16H12FNO6
Molecular Weight: 333.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccccc1F)OCC(=O)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C16H12FNO6/c17-13-3-1-2-4-15(13)23-10-16(20)24-9-14(19)11-5-7-12(8-6-11)18(21)22/h1-8H,9-10H2
Standard InChI Key: AEAQZZIQJZCEOK-UHFFFAOYSA-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: 333.27 | Molecular Weight (Monoisotopic): 333.0649 | AlogP: 2.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.33 | Np Likeness Score: -1.63 |
References
| 1. PubChem BioAssay data set, |
