| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3972003
Max Phase: Preclinical
Molecular Formula: C11H16FN3O7S
Molecular Weight: 353.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O[C@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
Standard InChI: InChI=1S/C11H16FN3O7S/c12-7-3-13-4-9(7)21-10(16)8-2-1-6-5-14(8)11(17)15(6)22-23(18,19)20/h6-9,13H,1-5H2,(H,18,19,20)/t6-,7+,8+,9+/m1/s1
Standard InChI Key: VRYKBCSBUNKFHW-XGEHTFHBSA-N
Associated Targets(non-human)
KPC-2 Beta-lactamase (208 Activities)
ampC Beta-lactamase (146 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: 353.33 | Molecular Weight (Monoisotopic): 353.0693 | AlogP: -1.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 125.48 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.12 | CX Basic pKa: 8.42 | CX LogP: -2.24 | CX LogD: -2.28 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: 0.06 |
References
| 1. (2013) Œ=-lactamase inhibitors, |
Source
Source(1):