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ID: ALA46555
Max Phase: Preclinical
Molecular Formula: C18H18ClF2N3O3
Molecular Weight: 397.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CN(c2c(F)c(Cl)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1
Standard InChI: InChI=1S/C18H18ClF2N3O3/c1-8-6-23(5-4-22-8)16-13(20)12(19)11-15(14(16)21)24(9-2-3-9)7-10(17(11)25)18(26)27/h7-9,22H,2-6H2,1H3,(H,26,27)
Standard InChI Key: RVJKCSNLPGSSDG-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
Escherichia coli (133304 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Staphylococcus epidermidis (22802 Activities)
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Streptococcus pyogenes (16140 Activities)
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Enterococcus faecalis (29875 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Enterobacter cloacae (7976 Activities)
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Serratia marcescens (3237 Activities)
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Moraxella bovis (17 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: 397.81 | Molecular Weight (Monoisotopic): 397.1005 | AlogP: 2.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.57 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.30 | CX Basic pKa: 8.69 | CX LogP: 0.28 | CX LogD: 0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -0.39 |
References
| 1. Miyamoto T, Matsumoto J, Chiba K, Egawa H, Shibamori K, Minamida A, Nishimura Y, Okada H, Kataoka M, Fujita M.. (1990) Synthesis and structure-activity relationships of 5-substituted 6,8-difluoroquinolones, including sparfloxacin, a new quinolone antibacterial agent with improved potency., 33 (6): [PMID:2342057] [10.1021/jm00168a018] |
Source
Source(1):