ID: ALA212924
Chembl Id: CHEMBL212924
PubChem CID: 11846116
Max Phase: Preclinical
Molecular Formula: C8H6BF3O2
Molecular Weight: 201.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OB1OCc2cc(C(F)(F)F)ccc21
Standard InChI: InChI=1S/C8H6BF3O2/c10-8(11,12)6-1-2-7-5(3-6)4-14-9(7)13/h1-3,13H,4H2
Standard InChI Key: BHYLHIVBNMYEPX-UHFFFAOYSA-N
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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: 201.94 | Molecular Weight (Monoisotopic): 202.0413 | 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. Baker SJ, Zhang YK, Akama T, Lau A, Zhou H, Hernandez V, Mao W, Alley MR, Sanders V, Plattner JJ.. (2006) Discovery of a new boron-containing antifungal agent, 5-fluoro-1,3-dihydro-1-hydroxy-2,1- benzoxaborole (AN2690), for the potential treatment of onychomycosis., 49 (15): [PMID:16854048] [10.1021/jm0603724] |
| 2. PubChem BioAssay data set, |
| 3. Tomsho JW, Pal A, Hall DG, Benkovic SJ.. (2012) Ring Structure and Aromatic Substituent Effects on the pK a of the Benzoxaborole Pharmacophore., 3 (1): [PMID:24900370] [10.1021/ml200215j] |
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