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ID: ALA295028
Max Phase: Preclinical
Molecular Formula: C18H19F3N4O3
Molecular Weight: 396.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(F)c(N2CCNC(CF)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
Standard InChI: InChI=1S/C18H19F3N4O3/c19-5-8-6-24(4-3-23-8)16-12(20)14(22)11-15(13(16)21)25(9-1-2-9)7-10(17(11)26)18(27)28/h7-9,23H,1-6,22H2,(H,27,28)
Standard InChI Key: JWCQSVMLPKYPBQ-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: 396.37 | Molecular Weight (Monoisotopic): 396.1409 | AlogP: 1.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.59 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.55 | CX Basic pKa: 7.17 | CX LogP: 0.08 | CX LogD: -0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -0.17 |
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):