| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4106650
Max Phase: Preclinical
Molecular Formula: C7H10N3NaO5S
Molecular Weight: 249.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2S(=O)(=O)[O-].[Na+]
Standard InChI: InChI=1S/C7H11N3O5S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4-,5+;/m1./s1
Standard InChI Key: PPDPEEVYBPEECI-JBUOLDKXSA-M
Associated Targets(non-human)
Beta-lactamase 396 Activities
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: 249.25 | Molecular Weight (Monoisotopic): 249.0419 | AlogP: -1.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 121.01 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.34 | CX Basic pKa: | CX LogP: -1.91 | CX LogD: -4.29 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.58 | Np Likeness Score: -0.39 |
References
| 1. (2014) Optically active diazabicyclooctane derivatives and process for preparing the same, |
Source
Source(1):