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ID: ALA3093088
Max Phase: Preclinical
Molecular Formula: C17H15BrFN3O
Molecular Weight: 296.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O/N=C/c1n(Cc2ccccc2)cc[n+]1-c1ccc(F)cc1.[Br-]
Standard InChI: InChI=1S/C17H14FN3O.BrH/c18-15-6-8-16(9-7-15)21-11-10-20(17(21)12-19-22)13-14-4-2-1-3-5-14;/h1-12H,13H2;1H
Standard InChI Key: APCBKTHREUDKIW-UHFFFAOYSA-N
Associated Targets(non-human)
Aeromonas hydrophila 292 Activities
Klebsiella pneumoniae 43867 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter baumannii 41033 Activities
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Aeromonas caviae 83 Activities
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Enterobacter cloacae 7976 Activities
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Stenotrophomonas maltophilia 1743 Activities
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Clostridium perfringens 1165 Activities
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Staphylococcus aureus 210822 Activities
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Enterococcus faecalis 29875 Activities
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Bacillus cereus 7522 Activities
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Aspergillus fumigatus 16427 Activities
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Talaromyces funiculosus 619 Activities
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Candida albicans 78123 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
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Mechanisms of Action
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Properties
| Molecular Weight: 296.32 | Molecular Weight (Monoisotopic): 296.1194 | AlogP: 2.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: | CX LogP: 1.34 | CX LogD: 1.82 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.34 | Np Likeness Score: -0.90 |
References
| 1. Odžak R, Skočibušić M, Maravić A.. (2013) Synthesis and antimicrobial profile of N-substituted imidazolium oximes and their monoquaternary salts against multidrug resistant bacteria., 21 (23): [PMID:24126094] [10.1016/j.bmc.2013.09.041] |
Source
Source(1):