ID: ALA4209255
Chembl Id: CHEMBL4209255
PubChem CID: 145965415
Max Phase: Preclinical
Molecular Formula: C10H9BF3N5O5S
Molecular Weight: 379.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCB(O)O)S(=O)(=O)c1cc(-c2nnn[nH]2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C10H9BF3N5O5S/c12-10(13,14)6-1-5(8-16-18-19-17-8)2-7(3-6)25(23,24)9(20)15-4-11(21)22/h1-3,21-22H,4H2,(H,15,20)(H,16,17,18,19)
Standard InChI Key: BZGWNDWGOZWNTD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 379.08 | Molecular Weight (Monoisotopic): 379.0370 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. González-Bello C.. (2017) Antibiotic adjuvants - A strategy to unlock bacterial resistance to antibiotics., 27 (18): [PMID:28827113] [10.1016/j.bmcl.2017.08.027] |
| 2. González-Bello C, Rodríguez D, Pernas M, Rodríguez Á, Colchón E.. (2020) β-Lactamase Inhibitors To Restore the Efficacy of Antibiotics against Superbugs., 63 (5): [PMID:31663735] [10.1021/acs.jmedchem.9b01279] |
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