| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA71312
Max Phase: Preclinical
Molecular Formula: C11H14NNaO5
Molecular Weight: 241.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H](CO)[C@H]2O1.[Na+]
Standard InChI: InChI=1S/C11H15NO5.Na/c1-11(2,3)7-6(10(15)16)12-8(14)5(4-13)9(12)17-7;/h5,9,13H,4H2,1-3H3,(H,15,16);/q;+1/p-1/t5-,9+;/m0./s1
Standard InChI Key: SMXZLUQMLSNJAH-XEDRIYAZSA-M
Associated Targets(non-human)
blaZ Beta-lactamase (285 Activities)
Beta-lactamase (42 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 241.24 | Molecular Weight (Monoisotopic): 241.0950 | AlogP: 0.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.07 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.05 | CX Basic pKa: | CX LogP: -0.37 | CX LogD: -3.50 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: 0.90 |
References
| 1. Wild H, Metzger K. (1993) Substituted 6-alkyloxapenems: potent -lactamase inhibitors: synthesis and biological characterization, 3 (11): [10.1016/S0960-894X(01)80926-4] |
Source
Source(1):