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ID: ALA416629
Max Phase: Preclinical
Molecular Formula: C17H16F3N3O3
Molecular Weight: 367.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC3)c(F)c(F)c2c1=O
Standard InChI: InChI=1S/C17H16F3N3O3/c18-11-10-14(13(20)15(12(11)19)22-5-3-21-4-6-22)23(8-1-2-8)7-9(16(10)24)17(25)26/h7-8,21H,1-6H2,(H,25,26)
Standard InChI Key: IJMWPCSFRUDKFB-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: 367.33 | Molecular Weight (Monoisotopic): 367.1144 | AlogP: 1.86 | #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: 8.59 | CX LogP: -0.59 | CX LogD: -0.60 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -0.45 |
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):