Standard InChI: InChI=1S/C17H20N4O2S/c1-2-23-15-5-3-13(4-6-15)7-10-17(18,24)21-20-16(22)14-8-11-19-12-9-14/h3-12,21,24H,2,18H2,1H3,(H,20,22)/b10-7+
Standard InChI Key: RHADJXTUZFCBCB-JXMROGBWSA-N
Associated Targets(Human)
HCT-8 3484 Activities
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Associated Targets(non-human)
Acinetobacter baumannii 41033 Activities
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Pseudomonas putida 467 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Escherichia coli 133304 Activities
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Morganella morganii 1291 Activities
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Enterobacter cloacae 7976 Activities
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Mycobacterium tuberculosis 203094 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: 344.44
Molecular Weight (Monoisotopic): 344.1307
AlogP: 1.97
#Rotatable Bonds: 7
Polar Surface Area: 89.27
Molecular Species: NEUTRAL
HBA: 6
HBD: 4
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.43
CX Basic pKa: 5.09
CX LogP: 2.26
CX LogD: 2.22
Aromatic Rings: 2
Heavy Atoms: 24
QED Weighted: 0.35
Np Likeness Score: -0.77
References
1.Matei L, Bleotu C, Baciu I, Draghici C, Ionita P, Paun A, Chifiriuc MC, Sbarcea A, Zarafu I.. (2013) Synthesis and bioevaluation of some new isoniazid derivatives., 21 (17):[PMID:23823011][10.1016/j.bmc.2013.06.013]
