Standard InChI: InChI=1S/C18H22N4O2S.ClH/c19-17(20)13-1-5-15(6-2-13)23-9-11-25-12-10-24-16-7-3-14(4-8-16)18(21)22;/h1-8H,9-12H2,(H3,19,20)(H3,21,22);1H
Standard InChI Key: GDJCYTLIWVKCPB-UHFFFAOYSA-N
Associated Targets(non-human)
Micrococcus luteus 7463 Activities
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Candida parapsilosis 8521 Activities
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Bacillus cereus 7522 Activities
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Staphylococcus aureus 210822 Activities
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Aspergillus brasiliensis 162 Activities
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Bacillus subtilis 32866 Activities
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Escherichia coli 133304 Activities
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Candida albicans 78123 Activities
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Saccharomyces cerevisiae 19171 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: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 358.47
Molecular Weight (Monoisotopic): 358.1463
AlogP: 2.45
#Rotatable Bonds: 10
Polar Surface Area: 118.20
Molecular Species: BASE
HBA: 5
HBD: 4
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 6
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 12.13
CX LogP: 1.83
CX LogD: -2.99
Aromatic Rings: 2
Heavy Atoms: 25
QED Weighted: 0.30
Np Likeness Score: -0.51
References
1.Maciejewska D, Żabiński J, Kaźmierczak P, Wójciuk K, Kruszewski M, Kruszewska H.. (2014) In vitro screening of pentamidine analogs against bacterial and fungal strains., 24 (13):[PMID:24830598][10.1016/j.bmcl.2014.04.075]
