| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA415245
Max Phase: Preclinical
Molecular Formula: C11H15N2NaO4
Molecular Weight: 240.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H](CN)[C@H]2O1.[Na+]
Standard InChI: InChI=1S/C11H16N2O4.Na/c1-11(2,3)7-6(10(15)16)13-8(14)5(4-12)9(13)17-7;/h5,9H,4,12H2,1-3H3,(H,15,16);/q;+1/p-1/t5-,9+;/m0./s1
Standard InChI Key: YOUMPOQQCPCSKC-XEDRIYAZSA-M
Associated Targets(non-human)
blaZ Beta-lactamase (285 Activities)
Beta-lactamase (42 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 240.26 | Molecular Weight (Monoisotopic): 240.1110 | AlogP: 0.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.86 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.90 | CX Basic pKa: 9.01 | CX LogP: -2.74 | CX LogD: -2.74 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: 0.72 |
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):