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ID: ALA4445190
Max Phase: Preclinical
Molecular Formula: C18H17Cl3O7
Molecular Weight: 451.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C18H17Cl3O7/c19-8-1-3-11(10(21)5-8)26-12-4-2-9(20)6-13(12)27-18-17(25)16(24)15(23)14(7-22)28-18/h1-6,14-18,22-25H,7H2/t14-,15-,16+,17+,18+/m1/s1
Standard InChI Key: WJZNZKHWJVFUPQ-ZBRFXRBCSA-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: 451.69 | Molecular Weight (Monoisotopic): 450.0040 | AlogP: 2.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: 0.75 |
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):