| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4593963
Max Phase: Preclinical
Molecular Formula: C15H17F3N2O8
Molecular Weight: 296.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)CCCCOC(=O)NOC(=O)Oc1ccccc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C13H16N2O6.C2HF3O2/c14-11(16)8-4-5-9-19-12(17)15-21-13(18)20-10-6-2-1-3-7-10;3-2(4,5)1(6)7/h1-3,6-7H,4-5,8-9H2,(H2,14,16)(H,15,17);(H,6,7)
Standard InChI Key: ZPELEOBWLDEISS-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-lactamase 730 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 296.28 | Molecular Weight (Monoisotopic): 296.1008 | AlogP: 1.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.95 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.16 | CX Basic pKa: | CX LogP: 1.65 | CX LogD: 0.86 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.36 | Np Likeness Score: -0.40 |
References
| 1. Malico AA, Dave K, Adediran SA, Pratt RF.. (2019) Specificity of extended O-aryloxycarbonyl hydroxamates as inhibitors of a class C β-lactamase., 27 (7): [PMID:30792103] [10.1016/j.bmc.2019.02.023] |
Source
Source(1):