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ID: ALA4648966
Max Phase: Preclinical
Molecular Formula: C22H25FN6O4
Molecular Weight: 456.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(N2CCN(CCn3ccnn3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
Standard InChI: InChI=1S/C22H25FN6O4/c1-33-21-18-15(20(30)16(22(31)32)13-29(18)14-2-3-14)12-17(23)19(21)27-9-6-26(7-10-27)8-11-28-5-4-24-25-28/h4-5,12-14H,2-3,6-11H2,1H3,(H,31,32)
Standard InChI Key: FILDTXRBBJSECM-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
Staphylococcus epidermidis 22802 Activities
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Staphylococcus aureus 210822 Activities
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Enterococcus faecium 13803 Activities
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Escherichia coli 133304 Activities
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Enterococcus faecalis 29875 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter calcoaceticus 618 Activities
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Enterobacter cloacae 7976 Activities
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Klebsiella aerogenes 4963 Activities
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Serratia marcescens 3237 Activities
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Morganella morganii 1291 Activities
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Providencia rettgeri 925 Activities
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Proteus vulgaris 5823 Activities
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Proteus mirabilis 3894 Activities
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Stenotrophomonas maltophilia 1743 Activities
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Citrobacter freundii 1864 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: 456.48 | Molecular Weight (Monoisotopic): 456.1921 | AlogP: 1.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.72 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.37 | CX Basic pKa: 6.13 | CX LogP: 0.70 | CX LogD: -0.29 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.57 | Np Likeness Score: -1.12 |
References
| 1. Suaifan GARY, Mohammed AAM.. (2019) Fluoroquinolones structural and medicinal developments (2013-2018): Where are we now?, 27 (14): [PMID:31182257] [10.1016/j.bmc.2019.05.038] |
| 2. Zhang B. (2019) Comprehensive review on the anti-bacterial activity of 1,2,3-triazole hybrids., 168 [PMID:30826511] [10.1016/j.ejmech.2019.02.055] |
Source
Source(1):