| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4535968
Max Phase: Preclinical
Molecular Formula: C13H16N2O7
Molecular Weight: 312.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@H](CCCOC(=O)NOC(=O)Oc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C13H16N2O7/c14-10(11(16)17)7-4-8-20-12(18)15-22-13(19)21-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,14H2,(H,15,18)(H,16,17)/t10-/m1/s1
Standard InChI Key: QVFZTXCNMVFOTI-SNVBAGLBSA-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: 312.28 | Molecular Weight (Monoisotopic): 312.0958 | AlogP: 1.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 137.18 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.78 | CX Basic pKa: 9.53 | CX LogP: -0.79 | CX LogD: -1.58 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.31 | Np Likeness Score: 0.20 |
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):