Standard InChI: InChI=1S/C21H22N4O4/c1-4-25-12-16(19(27)15-8-6-13(3)23-20(15)25)21(28)24-22-11-14-7-9-17(26)18(10-14)29-5-2/h6-12,26H,4-5H2,1-3H3,(H,24,28)/b22-11+
Standard InChI Key: GVLDWVWYFFTESI-SSDVNMTOSA-N
Associated Targets(non-human)
Callosobruchus maculatus 65 Activities
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Spodoptera litura 1708 Activities
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Alternaria porri 47 Activities
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Fusarium oxysporum 3998 Activities
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Rhizoctonia solani 2251 Activities
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Athelia rolfsii 768 Activities
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Macrophomina phaseolina 474 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: 394.43
Molecular Weight (Monoisotopic): 394.1641
AlogP: 2.59
#Rotatable Bonds: 6
Polar Surface Area: 105.81
Molecular Species: NEUTRAL
HBA: 7
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.57
CX Basic pKa: 4.72
CX LogP: 2.47
CX LogD: 2.46
Aromatic Rings: 3
Heavy Atoms: 29
QED Weighted: 0.49
Np Likeness Score: -1.36
References
1.Aggarwal N, Kumar R, Srivastva C, Dureja P, Khurana JM.. (2010) Synthesis of nalidixic acid based hydrazones as novel pesticides., 58 (5):[PMID:20131903][10.1021/jf904144e]
