Standard InChI: InChI=1S/C22H25Cl2N3O/c1-22(2,3)18-6-4-16(5-7-18)12-28-13-17(11-27-15-25-14-26-27)20-9-8-19(23)10-21(20)24/h4-10,14-15,17H,11-13H2,1-3H3
Standard InChI Key: VVYQCVTVDSRGKM-UHFFFAOYSA-N
Associated Targets(non-human)
Uromyces appendiculatus 31 Activities
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Ustilago maydis 75 Activities
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Pyrenophora teres 53 Activities
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Bipolaris maydis 114 Activities
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Fusarium graminearum 1554 Activities
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Oculimacula yallundae 312 Activities
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Cercospora beticola 433 Activities
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Botrytis cinerea 4183 Activities
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Podosphaera fuliginea 1057 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: 418.37
Molecular Weight (Monoisotopic): 417.1375
AlogP: 5.88
#Rotatable Bonds: 7
Polar Surface Area: 39.94
Molecular Species: NEUTRAL
HBA: 4
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 4
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 2.05
CX LogP: 5.82
CX LogD: 5.82
Aromatic Rings: 3
Heavy Atoms: 28
QED Weighted: 0.48
Np Likeness Score: -1.31
References
1.Arnoldi A, Carzaniga R, Morini G, Merlini L, Farina G.. (2000) Synthesis, fungicidal activity, and QSAR of a series of 2-dichlorophenyl-3-triazolylpropyl ethers., 48 (6):[PMID:10888582][10.1021/jf9906432]
