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ID: ALA4533266
Max Phase: Preclinical
Molecular Formula: C17H15Cl3O6
Molecular Weight: 421.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O[C@@H]1[C@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)OC[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C17H15Cl3O6/c18-8-1-3-12(10(20)5-8)25-13-4-2-9(19)6-14(13)26-17-16(23)15(22)11(21)7-24-17/h1-6,11,15-17,21-23H,7H2/t11-,15-,16+,17+/m1/s1
Standard InChI Key: HFKQOXTVBZGELF-JKEMJCCQSA-N
Associated Targets(non-human)
Salmonella typhimurium 15756 Activities
Salmonella enteritidis 727 Activities
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Salmonella enterica subsp. enterica serovar Abony 161 Activities
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Streptococcus viridans 303 Activities
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Streptococcus pyogenes 16140 Activities
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Streptococcus pneumoniae 31063 Activities
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Streptococcus agalactiae 1777 Activities
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Staphylococcus saprophyticus 562 Activities
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Staphylococcus haemolyticus 1695 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus aureus 210822 Activities
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Enterococcus faecium 13803 Activities
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Enterococcus faecalis 29875 Activities
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Bacillus subtilis 32866 Activities
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Bacillus cereus 7522 Activities
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Serratia marcescens 3237 Activities
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Citrobacter freundii 1864 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Proteus vulgaris 5823 Activities
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Proteus mirabilis 3894 Activities
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Klebsiella aerogenes 4963 Activities
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Hafnia alvei 26 Activities
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Escherichia coli 133304 Activities
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Cronobacter sakazakii 99 Activities
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Aeromonas hydrophila 292 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 421.66 | Molecular Weight (Monoisotopic): 419.9934 | AlogP: 3.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.23 | CX Basic pKa: | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: 0.50 |
References
| 1. Howse GL, Bovill RA, Stephens PJ, Osborn HMI.. (2019) Synthesis and antibacterial profiles of targeted triclosan derivatives., 162 [PMID:30408748] [10.1016/j.ejmech.2018.10.053] |
Source
Source(1):