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ID: ALA3613796
Max Phase: Preclinical
Molecular Formula: C9H9BF3N5O4S
Molecular Weight: 351.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCB(O)O)c1ccc(-c2nnn[nH]2)cc1C(F)(F)F
Standard InChI: InChI=1S/C9H9BF3N5O4S/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)23(21,22)14-4-10(19)20/h1-3,14,19-20H,4H2,(H,15,16,17,18)
Standard InChI Key: KJEUORQIESDSSV-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 (82097 Activities)
Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 Activities)
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Candida albicans (78123 Activities)
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Cryptococcus neoformans (21258 Activities)
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Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Acinetobacter baumannii (41033 Activities)
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Staphylococcus aureus (210822 Activities)
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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 |
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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: 351.07 | Molecular Weight (Monoisotopic): 351.0420 | 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: |
References
| 1. Pollock J, Borkin D, Lund G, Purohit T, Dyguda-Kazimierowicz E, Grembecka J, Cierpicki T.. (2015) Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes., 58 (18): [PMID:26288158] [10.1021/acs.jmedchem.5b00975] |
| 2. Schillaci D, Spanò V, Parrino B, Carbone A, Montalbano A, Barraja P, Diana P, Cirrincione G, Cascioferro S.. (2017) Pharmaceutical Approaches to Target Antibiotic Resistance Mechanisms., 60 (20): [PMID:28594170] [10.1021/acs.jmedchem.7b00215] |
| 3. Zhou J, Stapleton P, Haider S, Healy J.. (2018) Boronic acid inhibitors of the class A β-lactamase KPC-2., 26 (11): [PMID:29784271] [10.1016/j.bmc.2018.04.055] |
| 4. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161] |
| 5. Zhou J, Stapleton P, Xavier-Junior FH, Schatzlein A, Haider S, Healy J, Wells G.. (2022) Triazole-substituted phenylboronic acids as tunable lead inhibitors of KPC-2 antibiotic resistance., 240 [PMID:35792385] [10.1016/j.ejmech.2022.114571] |
Source
Source(2):