| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA302541
Max Phase: Preclinical
Molecular Formula: C17H18NNaO5
Molecular Weight: 317.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](O)c3ccccc3)[C@H]2O1.[Na+]
Standard InChI: InChI=1S/C17H19NO5.Na/c1-17(2,3)13-11(16(21)22)18-14(20)10(15(18)23-13)12(19)9-7-5-4-6-8-9;/h4-8,10,12,15,19H,1-3H3,(H,21,22);/q;+1/p-1/t10-,12-,15+;/m0./s1
Standard InChI Key: RQIMLMBSRGJWHU-XMUWTWQESA-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 |
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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: 317.34 | Molecular Weight (Monoisotopic): 317.1263 | AlogP: 1.88 | #Rotatable Bonds: 3 |
| 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: 4.10 | CX Basic pKa: | CX LogP: 1.42 | CX LogD: -1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: 0.52 |
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):