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ID: ALA37517
Max Phase: Preclinical
Molecular Formula: C22H21F2N5O3
Molecular Weight: 441.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4CC4c4ccccn4)c3c2F)CC1
Standard InChI: InChI=1S/C22H21F2N5O3/c1-26-6-8-27(9-7-26)20-15(23)10-13-19(18(20)24)29(11-14(21(13)30)22(31)32)28-12-17(28)16-4-2-3-5-25-16/h2-5,10-11,17H,6-9,12H2,1H3,(H,31,32)
Standard InChI Key: IYWKETRMPNHRCE-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus subtilis 32866 Activities
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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Mycobacterium tuberculosis 203094 Activities
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Bordetella bronchiseptica 483 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus vulgaris 5823 Activities
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Pseudomonas aeruginosa 123386 Activities
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Salmonella typhimurium 15756 Activities
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Shigella sonnei 625 Activities
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Clostridium perfringens 1165 Activities
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Acinetobacter calcoaceticus subsp. anitratus 25 Activities
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Alcaligenes faecalis 37 Activities
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Proteus inconstans 15 Activities
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Serratia marcescens 3237 Activities
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Bacteroides fragilis 1445 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: 441.44 | Molecular Weight (Monoisotopic): 441.1612 | AlogP: 1.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.68 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.36 | CX Basic pKa: 5.98 | CX LogP: 0.98 | CX LogD: -0.08 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -0.81 |
References
| 1. Batori S, Timari G, Koczka I, Hermecz I. (1996) Synthesis and biological evaluation of N-(1-aziridino)-6-fluoro-quinolone-3-carboxylic acids, 6 (13): [10.1016/S0960-894X(96)00259-4] |
Source
Source(1):