The details of FoldDB ID: fd0960 |
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| Identification | |
|---|---|
| FoldDB ID | fd0960 |
| Smiles | |
| Inchi Key | DCFOZKYPYMHFKG-ZAWIMVIBSA-N |
| Molecular weight | 1387.83 |
| Molecular formula | C68H118N22O9 |
| Source | synthetic construct |
| External ID | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Reaxys ID | 12714127 | ||||||||
| Structural Information | |
|---|---|
| Structure reported | yes |
| Method | NMR |
| NMR Solvent | 1,1,1-trideuteromethanol |
| Other information | |
|---|---|
| Application | antimicrobial activity |
| Foldamer type | γ Peptide |
| Other type | oligoureas, γ4-peptides hybrid |
| Structure Type | helical |
| Calculated properties | |
|---|---|
| LogP | 1.75900 |
| Rotatable Bonds | 61 |
| H Bond Donor | 22 |
| H Bond Acceptor | 31 |
| Polar Surface Area (PSA) | 481.77000 |
| Activity |
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| Activity ID | Assay name | Cell line | Target Protein | Organism | Assay Category | Value | Unit | Type | Measurement object |
|---|---|---|---|---|---|---|---|---|---|
| fdact0554 | Cell/tumor cell: proliferation/viability/growth | Staphylococcus aureus | Toxicity/Safety Pharmacology | 64 | mg/L | MBC (minimum bactericidal concentration) | |||
| fdact0555 | Cell/tumor cell: proliferation/viability/growth | Staphylococcus aureus | Toxicity/Safety Pharmacology | 32 | mg/L | MIC | |||
| fdact0556 | In Vitro (others) | Escherichia coli | In Vitro (Efficacy) | 32 | mg/L | MBC (minimum bactericidal concentration) | |||
| fdact0557 | In Vitro (others) | Escherichia coli | In Vitro (Efficacy) | 32 | mg/L | MIC | |||
| fdact0558 | In Vitro (others) | Staphylococcus aureus | In Vitro (Efficacy) | 64 | mg/L | MBC (minimum bactericidal concentration) | |||
| fdact0559 | In Vitro (others) | Staphylococcus aureus | In Vitro (Efficacy) | 32 | mg/L | MIC | |||
| fdact0560 | In Vitro (others) | Pseudomonas aeruginosa | In Vitro (Efficacy) | 128 | mg/L | MBC (minimum bactericidal concentration) | |||
| fdact0561 | In Vitro (others) | Pseudomonas aeruginosa | In Vitro (Efficacy) | 64 | mg/L | MIC | |||
| fdact0562 | In Vitro (others) | erythrocyte | sheep | In Vitro (Efficacy) |
| qualitative | |||
| fdact0563 | In Vitro (others) | In Vitro (Efficacy) | 64 | μg/mL | MBC (minimum bactericidal concentration) | ||||
| fdact0564 | In Vitro (others) | In Vitro (Efficacy) | 16 | μg/mL | MBC (minimum bactericidal concentration) | ||||
| fdact0565 | In Vitro (others) | In Vitro (Efficacy) | 256 | μg/mL | MBC (minimum bactericidal concentration) | ||||
| fdact0566 | In Vitro (others) | In Vitro (Efficacy) | 64 | μg/mL | MBC (minimum bactericidal concentration) | ||||
| fdact0567 | In Vitro (others) | In Vitro (Efficacy) | 32 | μg/mL | MIC | ||||
| fdact0568 | In Vitro (others) | In Vitro (Efficacy) | 8 | μg/mL | MIC | ||||
| fdact0569 | In Vitro (others) | In Vitro (Efficacy) | 128 | μg/mL | MIC | ||||
| fdact0570 | In Vitro (others) | In Vitro (Efficacy) | 16 | μg/mL | MIC | ||||
| fdact0571 | CD-1 mouse | In Vitro (Efficacy) | 99 | % | plasma protein binding | ||||
| fdact0572 | bacillus anthracis 9602p | In Vitro (Efficacy) | 3.25 | μg/mL | IC50 | ||||
| fdact0573 | bacillus anthracis 9602pr | In Vitro (Efficacy) | 6 | μg/mL | IC50 | ||||
| fdact0574 | bacillus anthracis 9602p | In Vitro (Efficacy) | 30 | second | half life time | Time needed to reach 50% killing | |||
| fdact0575 | bacillus anthracis 9602pr | In Vitro (Efficacy) | 35 | second | half life time | Time needed to reach 50% killing | |||
| fdact0576 | bacillus anthracis 9602p | In Vitro (Efficacy) | 3.3 | μg/mL | IC50 | ||||
| fdact0577 | bacillus anthracis 9602p | In Vitro (Efficacy) | 60 | second | half life time | Time needed to reach 50% killing | |||
| fdact0578 | RAW 264.7 cell line | Toxicity/Safety Pharmacology | 31.1 | μg/mL | LC50 | ||||
| fdact0579 | Bagg albino mouse | In Vivo (Animal models) | Active | % increase | of survival time | ||||
| fdact0580 | Bagg albino mouse | In Vivo (Animal models) | Active | % increase | of survival time | ||||
| fdact0581 | Bagg albino mouse | Pharmacokinetic | 2 - 4 | % | % Elimination | ||||
| fdact0582 | Metabolism/Transport | 100 | % | metabolic stability | |||||
| fdact0583 | Metabolism/Transport | 100 | % | metabolic stability | |||||
| fdact0584 | Metabolism/Transport | 100 | % | metabolic stability | |||||
| fdact0585 | RAW 264.7 cell line | Toxicity/Safety Pharmacology | 31.1 | μg/mL | TD50 | ||||
| fdact0586 | bacillus anthracis 9602p | In Vitro (Efficacy) | 3.3 | μg/mL | IC50 | for germinated spores | |||
| fdact0587 | bacillus anthracis 9602p | In Vitro (Efficacy) | 3.3 | μg/mL | IC50 | for encapsulated bacilli |
| Citations | |||||
|---|---|---|---|---|---|
| ID | Title | Year | Authors | Journal | DOI |
Consequences of Isostructural Main‐Chain Modifications for the Design of Antimicrobial Foldamers: Helical Mimics of Host‐Defense Peptides Based on a Heterogeneous Amide/Urea Backbone | 2010 | Claudon, Paul., Violette, Aude., Lamour, Karen., Decossas, Marion., Fournel, Sylvie., Heurtault, Beatrice., Godet, Julien., Mely, Yves., Jamart-Gregoire, Brigitte., Averlant-Petit, Marie-Christine., Briand, Jean-Paul., Duportail, Guy., Monteil, Henri., Guichard, Gilles., | Angewandte Chemie - International Edition | ||
New hybrid oligomers, their preparation process and pharmaceutical compositions containing them | 2006 | Violette, Aude., Briand, Jean-Paul., Zimmer, Robert., Guichard, Gilles | Patent: US2006/211625; (2006); (A1) | ||
Proteolytically Stable Foldamer Mimics of Host-Defense Peptides with Protective Activities in a Murine Model of Bacterial Infection | 2016 | Teyssières, Emilie., Corre, Jean-Philippe., Antunes, Stephanie., Rougeot, Catherine., Dugave, Christophe., Jouvion, Grégory., Claudon, Paul., Mikaty, Guillain., Douat, Céline., Goossens, Pierre L., Guichard, Gilles | Journal of medicinal chemistry | ||
Effect of replacing main-chain ureas with thiourea and guanidinium surrogates on the bactericidal activity of membrane active oligourea foldamers | 2017 | Stéphanie Antunes., Jean-Philippe Corre., Guillain Mikaty., Céline Douat., Pierre L. Goossens., Gilles Guichard., | Bioorganic & Medicinal Chemistry | ||
