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ID: ALA276102
Max Phase: Preclinical
Molecular Formula: C18H19F2N3O4
Molecular Weight: 379.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CN(c2c(F)c(O)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1
Standard InChI: InChI=1S/C18H19F2N3O4/c1-8-6-22(5-4-21-8)15-12(19)14-11(17(25)13(15)20)16(24)10(18(26)27)7-23(14)9-2-3-9/h7-9,21,25H,2-6H2,1H3,(H,26,27)
Standard InChI Key: BNWDHRLXXHXQIF-UHFFFAOYSA-N
Associated Targets(non-human)
Enterobacter cloacae (7976 Activities)
Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Bacteria (550 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Staphylococcus aureus (210822 Activities)
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Enterococcus faecalis (29875 Activities)
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Streptococcus pneumoniae (31063 Activities)
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Streptococcus pyogenes (16140 Activities)
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gyrB DNA gyrase (2092 Activities)
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Staphylococcus epidermidis (22802 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: 379.36 | Molecular Weight (Monoisotopic): 379.1344 | AlogP: 1.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.80 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.34 | CX Basic pKa: 8.76 | CX LogP: 0.01 | CX LogD: -0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -0.11 |
References
| 1. Domagala JM, Bridges AJ, Culbertson TP, Gambino L, Hagen SE, Karrick G, Porter K, Sanchez JP, Sesnie JA, Spense FG.. (1991) Synthesis and biological activity of 5-amino- and 5-hydroxyquinolones, and the overwhelming influence of the remote N1-substituent in determining the structure-activity relationship., 34 (3): [PMID:1848296] [10.1021/jm00107a039] |
| 2. 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):