ID: ALA4217629
Chembl Id: CHEMBL4217629
PubChem CID: 145973112
Max Phase: Preclinical
Molecular Formula: C8H9BN6O5S
Molecular Weight: 312.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCB(O)O)S(=O)(=O)c1ccnc(-c2nnn[nH]2)c1
Standard InChI: InChI=1S/C8H9BN6O5S/c16-8(11-4-9(17)18)21(19,20)5-1-2-10-6(3-5)7-12-14-15-13-7/h1-3,17-18H,4H2,(H,11,16)(H,12,13,14,15)
Standard InChI Key: ALJNKILBJVRYAA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 312.08 | Molecular Weight (Monoisotopic): 312.0448 | 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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