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ID: ALA288437
Max Phase: Preclinical
Molecular Formula: C13H13NO3
Molecular Weight: 231.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2ccc(C)cc21
Standard InChI: InChI=1S/C13H13NO3/c1-3-14-7-10(13(16)17)12(15)9-5-4-8(2)6-11(9)14/h4-7H,3H2,1-2H3,(H,16,17)
Standard InChI Key: MNLSUJGUPANTQB-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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Mycolicibacterium smegmatis 8003 Activities
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Candida albicans 78123 Activities
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Salmonella typhi 4293 Activities
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Proteus mirabilis 3894 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: 231.25 | Molecular Weight (Monoisotopic): 231.0895 | AlogP: 2.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.30 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.12 | CX Basic pKa: 0.43 | CX LogP: 2.24 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: -0.77 |
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] |
| 2. Mitscher LA, Gracey HE, Clark GW, Suzuki T.. (1978) Quinolone antimicrobial agents. 1. Versatile new synthesis of 1-alkyl-1,4-dihydro-4-oxo-3-quinolinecarboxylic acids., 21 (5): [PMID:660597] [10.1021/jm00203a018] |
| 3. Bisacchi GS.. (2015) Origins of the Quinolone Class of Antibacterials: An Expanded "Discovery Story"., 58 (12): [PMID:25738967] [10.1021/jm501881c] |
Source
Source(1):