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ID: ALA2261213
Max Phase: Preclinical
Molecular Formula: C21H26FN3O6
Molecular Weight: 417.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(N2CCN(C(C)=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O
Standard InChI: InChI=1S/C21H24FN3O5.H2O/c1-11-9-23(6-7-24(11)12(2)26)18-16(22)8-14-17(20(18)30-3)25(13-4-5-13)10-15(19(14)27)21(28)29;/h8,10-11,13H,4-7,9H2,1-3H3,(H,28,29);1H2
Standard InChI Key: UDUIIGGXWSAVIW-UHFFFAOYSA-N
Associated Targets(Human)
Whole blood 398 Activities
Associated Targets(non-human)
Scytonema hofmannii 23 Activities
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Shigella sp. 79 Activities
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Proteus mirabilis 3894 Activities
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Klebsiella pneumoniae 43867 Activities
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Shigella flexneri 1836 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Pseudomonas aeruginosa 123386 Activities
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Citrobacter 156 Activities
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Saccharomyces cerevisiae 19171 Activities
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Fusarium solani 1274 Activities
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Candida albicans 78123 Activities
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Trichophyton rubrum 3646 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: 417.44 | Molecular Weight (Monoisotopic): 417.1700 | AlogP: 2.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.08 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.80 | CX Basic pKa: | CX LogP: 1.42 | CX LogD: -0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.82 | Np Likeness Score: -0.45 |
References
| 1. Sultana N, Naz A, Khan B, Arayne MS, Mesaik MA. (2010) Synthesis, characterization, antibacterial, antifungal, and immunomodulating activities of gatifloxacin derivatives, 19 (9): [10.1007/s00044-009-9264-y] |
Source
Source(1):