| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280420
Max Phase: Preclinical
Molecular Formula: C23H26F3N5O9
Molecular Weight: 573.48
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NC(CNC(=O)c1cc(OCc2ccc(/C(N)=N\OC(=O)C(F)(F)F)cc2)no1)C(=O)OC
Standard InChI: InChI=1S/C23H26F3N5O9/c1-3-4-9-37-22(35)29-15(20(33)36-2)11-28-19(32)16-10-17(30-39-16)38-12-13-5-7-14(8-6-13)18(27)31-40-21(34)23(24,25)26/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H2,27,31)(H,28,32)(H,29,35)
Standard InChI Key: AVRDMPDYEYGBPY-UHFFFAOYSA-N
Associated Targets(non-human)
Canis familiaris 36305 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 573.48 | Molecular Weight (Monoisotopic): 573.1683 | AlogP: 1.78 | #Rotatable Bonds: 13 |
| Polar Surface Area: 193.67 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.02 | CX Basic pKa: 4.61 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.08 | Np Likeness Score: -0.98 |
References
| 1. Sysak A, Obmińska-Mrukowicz B.. (2017) Isoxazole ring as a useful scaffold in a search for new therapeutic agents., 137 [PMID:28605676] [10.1016/j.ejmech.2017.06.002] |
Source
Source(1):