Standard InChI: InChI=1S/C36H55N2O.BrH/c1-3-5-7-9-11-13-15-17-21-27-37-29-25-32(26-30-37)35-31-36(39)33-23-19-20-24-34(33)38(35)28-22-18-16-14-12-10-8-6-4-2;/h19-20,23-26,29-31H,3-18,21-22,27-28H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: VSSQXQMNJJBTSD-UHFFFAOYSA-M
Associated Targets(non-human)
Proteus vulgaris 5823 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Staphylococcus aureus 210822 Activities
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Enterococcus faecalis 29875 Activities
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Bacillus spizizenii 1898 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
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Properties
Molecular Weight: 531.85
Molecular Weight (Monoisotopic): 531.4309
AlogP: 10.02
#Rotatable Bonds: 21
Polar Surface Area: 25.88
Molecular Species: NEUTRAL
HBA: 2
HBD: 0
#RO5 Violations: 2
HBA (Lipinski): 3
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 2
CX Acidic pKa:
CX Basic pKa: 1.93
CX LogP: 6.79
CX LogD: 6.79
Aromatic Rings: 3
Heavy Atoms: 39
QED Weighted: 0.10
Np Likeness Score: -0.23
References
1.Kahriman N, Yaylı B, Aktaş A, Iskefiyeli Z, Beriş FŞ, Yaylı N.. (2013) Synthesis, antibacterial and antioxidant activities of new 1-alkyl-4-(1-alkyl-4-oxo-1,4-dihydroquinolin-2-yl)pyridinium bromides., 69 [PMID:24077525][10.1016/j.ejmech.2013.08.050]
