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ID: ALA541279
Max Phase: Preclinical
Molecular Formula: C19H16ClF3N4O3
Molecular Weight: 404.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
Standard InChI: InChI=1S/C19H15F3N4O3.ClH/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);1H/t10-;/m0./s1
Standard InChI Key: CIHZSSCESOLBRQ-PPHPATTJSA-N
Associated Targets(Human)
DNA topoisomerase II beta 959 Activities
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 Activities
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Micrococcus luteus 7463 Activities
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Enterococcus faecium 13803 Activities
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Streptococcus equinus 217 Activities
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Streptococcus agalactiae 1777 Activities
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Streptococcus pyogenes 16140 Activities
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Escherichia coli 133304 Activities
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Klebsiella aerogenes 4963 Activities
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Klebsiella pneumoniae 43867 Activities
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Providencia stuartii 425 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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Bacteroides fragilis 1445 Activities
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Bacteroides thetaiotaomicron 562 Activities
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Phocaeicola vulgatus 440 Activities
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Prevotella disiens 96 Activities
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Prevotella melaninogenica 262 Activities
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Hoylesella loescheii 67 Activities
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Prevotella bivia 313 Activities
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Fusobacterium nucleatum 386 Activities
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Fusobacterium 20 Activities
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Veillonella parvula 45 Activities
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Clostridium perfringens 1165 Activities
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Clostridioides difficile 2968 Activities
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Thomasclavelia ramosa 78 Activities
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Cutibacterium acnes 887 Activities
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Peptoniphilus asaccharolyticus 368 Activities
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Finegoldia magna 323 Activities
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Peptostreptococcus sp. 78 Activities
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Parvimonas micra 315 Activities
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Peptostreptococcus anaerobius 347 Activities
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Mus musculus 284745 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: 404.35 | Molecular Weight (Monoisotopic): 404.1096 | AlogP: 2.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.45 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.22 | CX Basic pKa: 9.63 | CX LogP: 0.47 | CX LogD: 0.47 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.05 |
References
| 1. Rosen T, Chu DT, Lico IM, Fernandes PB, Shen L, Borodkin S, Pernet AG.. (1988) Asymmetric synthesis and properties of the enantiomers of the antibacterial agent 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-1,4-dihydro-6- fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid hydrochloride., 31 (8): [PMID:3397996] [10.1021/jm00403a017] |
Source
Source(1):