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ID: ALA2413979
Max Phase: Preclinical
Molecular Formula: C13H9F3N2O5
Molecular Weight: 330.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2c(c1)[n+]([O-])c(C(C)=O)c(C(F)(F)F)[n+]2[O-]
Standard InChI: InChI=1S/C13H9F3N2O5/c1-6(19)10-11(13(14,15)16)18(22)8-4-3-7(12(20)23-2)5-9(8)17(10)21/h3-5H,1-2H3
Standard InChI Key: WLKQIYBUCGYWMZ-UHFFFAOYSA-N
Associated Targets(non-human)
Vero 26788 Activities
Entamoeba histolytica 2676 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 330.22 | Molecular Weight (Monoisotopic): 330.0464 | AlogP: 1.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 97.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.45 | CX Basic pKa: | CX LogP: 0.42 | CX LogD: 0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.36 | Np Likeness Score: -0.41 |
References
| 1. Duque-Montaño BE, Gómez-Caro LC, Sanchez-Sanchez M, Monge A, Hernández-Baltazar E, Rivera G, Torres-Angeles O.. (2013) Synthesis and in vitro evaluation of new ethyl and methyl quinoxaline-7-carboxylate 1,4-di-N-oxide against Entamoeba histolytica., 21 (15): [PMID:23787289] [10.1016/j.bmc.2013.05.036] |
Source
Source(1):