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ID: ALA1256683
Max Phase: Preclinical
Molecular Formula: C22H26F3NO7
Molecular Weight: 473.44
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): CE-156811
Synonyms from Alternative Forms(1):
Canonical SMILES: C/C(=C\c1cc(F)c(OC[C@H](F)C2CC2)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O
Standard InChI: InChI=1S/C22H26F3NO7/c1-9(22(30)26-16-17(27)19(29)21-20(18(16)28)32-8-33-21)4-11-5-13(24)15(6-12(11)23)31-7-14(25)10-2-3-10/h4-6,10,14,16-21,27-29H,2-3,7-8H2,1H3,(H,26,30)/b9-4+/t14-,16+,17-,18+,19+,20-,21+/m0/s1
Standard InChI Key: SIOAQNNLFVHYDC-KRJSXWOFSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Staphylococcus epidermidis 22802 Activities
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Enterococcus faecalis 29875 Activities
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Enterococcus faecium 13803 Activities
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Staphylococcus 1598 Activities
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Streptococcus pneumoniae 31063 Activities
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Streptococcus pyogenes 16140 Activities
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Listeria monocytogenes 2626 Activities
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Corynebacterium sp. 83 Activities
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Legionella pneumophila 143 Activities
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Moraxella catarrhalis 3334 Activities
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Haemophilus influenzae 8812 Activities
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Citrobacter koseri 193 Activities
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Citrobacter freundii 1864 Activities
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Klebsiella aerogenes 4963 Activities
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Enterobacter cloacae 7976 Activities
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Escherichia coli 133304 Activities
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Klebsiella oxytoca 929 Activities
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Klebsiella pneumoniae 43867 Activities
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Serratia marcescens 3237 Activities
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Proteus mirabilis 3894 Activities
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Proteus vulgaris 5823 Activities
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Morganella morganii 1291 Activities
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Providencia rettgeri 925 Activities
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Salmonella sp. 105 Activities
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Shigella sp. 79 Activities
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Pseudomonas aeruginosa 123386 Activities
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Burkholderia cepacia 649 Activities
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Acinetobacter sp. 243 Activities
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Stenotrophomonas maltophilia 1743 Activities
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Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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Rhesus monkey 3147 Activities
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Canis familiaris 36305 Activities
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Plasma 6361 Activities
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Plasma 10718 Activities
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Plasma 280 Activities
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Plasma 810 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
| 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: 473.44 | Molecular Weight (Monoisotopic): 473.1661 | AlogP: 0.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 117.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.55 | CX Basic pKa: | CX LogP: 1.08 | CX LogD: 1.08 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: 0.27 |
References
| 1. Stone GG, Girard D, Finegan S, Duignan J, Schafer J, Maloney M, Zaniewski RP, Brickner SJ, Wade SK, Le PT, Huband MD.. (2008) In vitro antibacterial activity of CE-156811, a novel analog derived from hygromycin A., 52 (7): [PMID:18426902] [10.1128/aac.01326-07] |
| 2. Le PT, Brickner SJ, Wade SK, Brighty K, Monahan R, Stone GG, Girard D, Finegan S, Duignan J, Schafer J, Maloney M, Zaniewski RP, Connolly AG, Liras J, Bordner J, Samardjiev I.. (2011) The discovery and structure-activity relationships leading to CE-156811, a difluorophenyl cyclopropyl fluoroether: a novel potent antibacterial analog derived from hygromycin A., 21 (1): [PMID:21115249] [10.1016/j.bmcl.2010.11.022] |
Source
Source(1):