| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA302083
Max Phase: Preclinical
Molecular Formula: C19H22NNaO6
Molecular Weight: 361.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](O)CCc3ccc(O)cc3)[C@H]2O1.[Na+]
Standard InChI: InChI=1S/C19H23NO6.Na/c1-19(2,3)15-14(18(24)25)20-16(23)13(17(20)26-15)12(22)9-6-10-4-7-11(21)8-5-10;/h4-5,7-8,12-13,17,21-22H,6,9H2,1-3H3,(H,24,25);/q;+1/p-1/t12-,13-,17+;/m0./s1
Standard InChI Key: XGPLZIOCXILJCX-BMMKQCRMSA-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: 361.39 | Molecular Weight (Monoisotopic): 361.1525 | AlogP: 1.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.30 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.09 | CX Basic pKa: | CX LogP: 1.85 | CX LogD: -1.26 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.69 | 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):