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ID: ALA2261212
Max Phase: Preclinical
Molecular Formula: C27H38FN3O6
Molecular Weight: 501.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C.O
Standard InChI: InChI=1S/C27H36FN3O5.H2O/c1-4-5-6-7-8-9-22(32)30-13-12-29(15-17(30)2)24-21(28)14-19-23(26(24)36-3)31(18-10-11-18)16-20(25(19)33)27(34)35;/h14,16-18H,4-13,15H2,1-3H3,(H,34,35);1H2
Standard InChI Key: UCSYHDJDJBEKEK-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: 501.60 | Molecular Weight (Monoisotopic): 501.2639 | AlogP: 4.58 | #Rotatable Bonds: 10 |
| Polar Surface Area: 92.08 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.80 | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.48 | Np Likeness Score: -0.46 |
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):