| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA306161
Max Phase: Preclinical
Molecular Formula: C21H24N3NaO6
Molecular Weight: 415.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H](CNC(=O)CNC(=O)Cc3ccccc3)[C@H]2O1.[Na+]
Standard InChI: InChI=1S/C21H25N3O6.Na/c1-21(2,3)17-16(20(28)29)24-18(27)13(19(24)30-17)10-22-15(26)11-23-14(25)9-12-7-5-4-6-8-12;/h4-8,13,19H,9-11H2,1-3H3,(H,22,26)(H,23,25)(H,28,29);/q;+1/p-1/t13-,19+;/m0./s1
Standard InChI Key: FMUGOEHKXHQCJF-IBFMDKPJSA-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 |
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Properties
| Molecular Weight: 415.45 | Molecular Weight (Monoisotopic): 415.1743 | AlogP: 0.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.04 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.02 | CX Basic pKa: | CX LogP: 0.08 | CX LogD: -3.07 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -0.24 |
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):