Standard InChI: InChI=1S/C25H26N4O2/c30-24-18-22(21-8-3-4-9-23(21)31-24)26-11-5-13-28-14-16-29(17-15-28)25-20-7-2-1-6-19(20)10-12-27-25/h1-4,6-10,12,18,26H,5,11,13-17H2
Standard InChI Key: HXMFOKMPLQPBHW-UHFFFAOYSA-N
Associated Targets(non-human)
Topoisomerase IV subunit A 110 Activities
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Topoisomerase IV subunit A 46 Activities
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DNA gyrase subunit A 96 Activities
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DNA gyrase subunit A 187 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Pseudomonas aeruginosa 123386 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 414.51
Molecular Weight (Monoisotopic): 414.2056
AlogP: 3.97
#Rotatable Bonds: 6
Polar Surface Area: 61.61
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.96
CX LogP: 3.01
CX LogD: 2.34
Aromatic Rings: 4
Heavy Atoms: 31
QED Weighted: 0.38
Np Likeness Score: -1.00
References
1.Magarò G, Prati F, Garofalo B, Corso G, Furlotti G, Apicella C, Mangano G, D'Atanasio N, Robinson D, Di Giorgio FP, Ombrato R.. (2019) Virtual Screening Approach and Investigation of Structure-Activity Relationships To Discover Novel Bacterial Topoisomerase Inhibitors Targeting Gram-Positive and Gram-Negative Pathogens., 62 (16):[PMID:31276392][10.1021/acs.jmedchem.9b00394]
