Standard InChI: InChI=1S/C13H9BrClNO2/c14-8-1-4-10(5-2-8)16-13(18)11-7-9(15)3-6-12(11)17/h1-7,17H,(H,16,18)
Standard InChI Key: RLACRPKMRNEAIU-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Mycobacterium avium 4587 Activities
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Mycobacterium kansasii 6484 Activities
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Mycobacterium marinum 465 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Pasteurella multocida 1166 Activities
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Clostridium perfringens 1165 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus cereus 7522 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: 326.58
Molecular Weight (Monoisotopic): 324.9505
AlogP: 4.06
#Rotatable Bonds: 2
Polar Surface Area: 49.33
Molecular Species: NEUTRAL
HBA: 2
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 3
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.39
CX Basic pKa:
CX LogP: 4.13
CX LogD: 3.83
Aromatic Rings: 2
Heavy Atoms: 18
QED Weighted: 0.87
Np Likeness Score: -1.43
References
1.Kozic J, Novotná E, Volková M, Stolaříková J, Trejtnar F, Vinšová J.. (2012) Synthesis and in vitro antimycobacterial activity of 2-methoxybenzanilides and their thioxo analogues., 56 [PMID:22907036][10.1016/j.ejmech.2012.07.044]
2.Pauk K, Zadražilová I, Imramovský A, Vinšová J, Pokorná M, Masaříková M, Cížek A, Jampílek J.. (2013) New derivatives of salicylamides: Preparation and antimicrobial activity against various bacterial species., 21 (21):[PMID:24045008][10.1016/j.bmc.2013.08.029]
3.Krátký M, Volková M, Novotná E, Trejtnar F, Stolaříková J, Vinšová J.. (2014) Synthesis and biological activity of new salicylanilide N,N-disubstituted carbamates and thiocarbamates., 22 (15):[PMID:24953953][10.1016/j.bmc.2014.05.064]
4.Paraskevopoulos G, Monteiro S, Vosátka R, Krátký M, Navrátilová L, Trejtnar F, Stolaříková J, Vinšová J.. (2017) Novel salicylanilides from 4,5-dihalogenated salicylic acids: Synthesis, antimicrobial activity and cytotoxicity., 25 (4):[PMID:28126437][10.1016/j.bmc.2017.01.016]
