Standard InChI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m0/s1
Standard InChI Key: ZMYFCFLJBGAQRS-IRXDYDNUSA-N
Associated Targets(non-human)
Aspergillus niger 16508 Activities
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Rattus norvegicus 775804 Activities
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Fusarium graminearum 1554 Activities
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Zymoseptoria tritici 367 Activities
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Oculimacula yallundae 312 Activities
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Oculimacula acuformis 31 Activities
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Molecule Features
Natural Product: Yes
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: 329.76
Molecular Weight (Monoisotopic): 329.0731
AlogP: 3.74
#Rotatable Bonds: 4
Polar Surface Area: 43.24
Molecular Species: NEUTRAL
HBA: 4
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 2.00
CX LogP: 3.74
CX LogD: 3.74
Aromatic Rings: 3
Heavy Atoms: 23
QED Weighted: 0.68
Np Likeness Score: -0.78
References
1.Meyer V, Damveld RA, Arentshorst M, Stahl U, van den Hondel CA, Ram AF.. (2007) Survival in the presence of antifungals: genome-wide expression profiling of Aspergillus niger in response to sublethal concentrations of caspofungin and fenpropimorph., 282 (45):[PMID:17804411][10.1074/jbc.m705856200]
2.Klix MB, Verreet JA, Beyer M.. (2007) Comparison of the declining triazole sensitivity of Gibberella zeae and increased sensitivity achieved by advances in triazole fungicide development, 26 (4):[10.1016/j.cropro.2006.06.006]
3.Cools HJ, Bayon C, Atkins S, Lucas JA, Fraaije BA.. (2012) Overexpression of the sterol 14α-demethylase gene (MgCYP51) in Mycosphaerella graminicola isolates confers a novel azole fungicide sensitivity phenotype., 68 (7):[PMID:22411894][10.1002/ps.3263]
4.Leroux P, Gredt M, Remuson F, Micoud A, Walker AS.. (2013) Fungicide resistance status in French populations of the wheat eyespot fungi Oculimacula acuformis and Oculimacula yallundae., 69 (1):[PMID:23073993][10.1002/ps.3408]
