Common name
1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
IUPAC name
1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES
Fc1ccc2n(cc(c(=O)c2c1)C(=O)O)C3CC3
Common name
1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
IUPAC name
1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES
Fc1ccc2n(cc(c(=O)c2c1)C(=O)O)C3CC3
INCHI
InChI=1S/C13H10FNO3/c14-7-1-4-11-9(5-7)12(16)10(13(17)18)6-15(11)8-2-3-8/h1,4-6,8H,2-3H2,(H,17,18)
FORMULA
C13H10FNO3
Common name
1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
IUPAC name
1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
Molecular weight
256.293
clogP
1.202
clogS
-1.656
Frequency
0.0010
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
58.81
Number of Rings
3
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00106 | Moxifloxacin |
|
Anti-Bacterial Agents; Topoisomerase II Inhibitors; Fluoroquinolones; Quinolones; Ophthalmologicals; Sensory Organs; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Antiinfectives; Quinolone Antibacterials; Quinolone and Quinoxaline Antibacterials; | For the treatment of sinus and lung infections such as sinusitis, pneumonia, and secondary infections in chronic bronchitis. Also for the treatment of bacterial conjunctivitis (pinkeye). |
| FDBD00404 | Ciprofloxacin |
|
Anti-Bacterial Agents; Anti-Infective Agents; Topoisomerase II Inhibitors; Fluoroquinolones; Quinolones; Ophthalmologicals; Sensory Organs; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Antiinfectives; Quinolone Antibacterials; Quinolone and Quinoxaline Antibacterials; Otologicals; Ophthalmological and Otological Preparations; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of the following infections caused by susceptible organisms: urinary tract infections, acute uncomplicated cystitis, chronic bacterial prostatitis, lower respiratory tract infections, acute sinusitis, skin and skin structure infections, bone and joint infections, complicated intra-abdominal infections (used in combination with metronidazole), infectious diarrhea, typhoid fever (enteric fever), uncomplicated cervical and urethral gonorrhea, and inhalational anthrax (post-exposure). |
| FDBD00896 | Gatifloxacin |
|
Anti-Bacterial Agents; Topoisomerase II Inhibitors; Fluoroquinolones; Quinolones; Antibiotics; Ophthalmologicals; Sensory Organs; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Antiinfectives; Quinolone Antibacterials; Quinolone and Quinoxaline Antibacterials; | For the treatment of bronchitis, sinusitis, community-acquired pneumonia, and skin infections (abscesses, wounds) caused by S. pneumoniae, H. influenzae, S. aureus, M. pneumoniae, C. pneumoniae, L. pneumophila, S. pyogenes. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bgz_ligand_1_1.mol2 | 3bgz | 0.773585 | -8.50 | C1[C@@H]([NH2+][C@H]2[C@H](CCC[C@H]12)C(=O)O)C1CCCCC1 | 18 |
| 3bgz_ligand_1_0.mol2 | 3bgz | 0.773585 | -8.46 | [C@@H]1(C[NH2+][C@H]2[C@H](CCC[C@H]12)C(=O)O)C1CCCCC1 | 18 |
| 3fr2_ligand_1_0.mol2 | 3fr2 | 0.773585 | -8.10 | C[N@H+]1[C@H]2[C@@H]([C@H]3CCC[C@H](C(=O)O)[C@@H]13)CCCC2 | 17 |
| 3fr4_ligand_1_2.mol2 | 3fr4 | 0.773585 | -8.02 | [N@@H+]1([C@@H]2CCCC[C@H]2[C@H]2[C@H]1[C@@H](CCC2)C(=O)O)C | 17 |
| 3fr2_ligand_frag_0.mol2 | 3fr2 | 0.773585 | -8.00 | O=C(O)[C@H]1CCC[C@@H]2[C@H]3CCCC[C@H]3[NH2+][C@H]12 | 16 |
| 3fr4_ligand_frag_3.mol2 | 3fr4 | 0.773585 | -7.92 | [NH2+]1[C@@H]2CCCC[C@H]2[C@H]2[C@H]1[C@@H](CCC2)C(=O)O | 16 |
| 3bgz_ligand_frag_0.mol2 | 3bgz | 0.773585 | -7.22 | C1C[NH2+][C@H]2[C@H](CCC[C@H]12)C(=O)O | 12 |
104 ,
11
