Standard InChI: InChI=1S/C23H27ClN4O/c1-29-22-7-6-21-23(27-22)18(8-12-25-21)9-13-28-14-10-20(11-15-28)26-16-17-2-4-19(24)5-3-17/h2-8,12,20,26H,9-11,13-16H2,1H3
Standard InChI Key: MLGPJPYFHAIWJL-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase II alpha 6317 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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DNA gyrase 1168 Activities
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Topoisomerase IV 350 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Salmonella sp. 105 Activities
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Pseudomonas aeruginosa 123386 Activities
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Streptococcus agalactiae 1777 Activities
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Enterococcus faecalis 29875 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
Drug Indications
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Properties
Molecular Weight: 410.95
Molecular Weight (Monoisotopic): 410.1873
AlogP: 4.09
#Rotatable Bonds: 7
Polar Surface Area: 50.28
Molecular Species: BASE
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 9.37
CX LogP: 3.94
CX LogD: 1.89
Aromatic Rings: 3
Heavy Atoms: 29
QED Weighted: 0.64
Np Likeness Score: -1.31
References
1.Kokot M, Weiss M, Zdovc I, Hrast M, Anderluh M, Minovski N.. (2021) Structurally Optimized Potent Dual-Targeting NBTI Antibacterials with an Enhanced Bifurcated Halogen-Bonding Propensity., 12 (9.0):[PMID:34527181][10.1021/acsmedchemlett.1c00345]
