Standard InChI: InChI=1S/C26H29ClN4O2S/c1-16-9-7-8-12-21(16)23(25(32)28-19-10-5-4-6-11-19)31(20-14-13-17(2)22(27)15-20)26(33)24-18(3)29-30-34-24/h7-9,12-15,19,23H,4-6,10-11H2,1-3H3,(H,28,32)
Standard InChI Key: GKVSHYHKQKRDBJ-UHFFFAOYSA-N
Associated Targets(non-human)
Pyricularia grisea 1253 Activities
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Botryosphaeria berengeriana 484 Activities
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Fusarium graminearum 1554 Activities
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Alternaria solani 773 Activities
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Mycosphaerella arachidis 441 Activities
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Fusarium oxysporum 3998 Activities
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Cercospora beticola 433 Activities
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Tobacco mosaic virus 2972 Activities
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Phytophthora infestans 820 Activities
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Rhizoctonia solani 2251 Activities
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Colletotrichum lagenaria 239 Activities
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Thanatephorus cucumeris 609 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: 497.06
Molecular Weight (Monoisotopic): 496.1700
AlogP: 5.95
#Rotatable Bonds: 6
Polar Surface Area: 75.19
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 6.04
CX LogD: 6.04
Aromatic Rings: 3
Heavy Atoms: 34
QED Weighted: 0.46
Np Likeness Score: -1.98
References
1.Zuo X, Mi N, Fan Z, Zheng Q, Zhang H, Wang H, Yang Z.. (2010) Synthesis of 4-methyl-1,2,3-thiadiazole derivatives via Ugi reaction and their biological activities., 58 (5):[PMID:20000685][10.1021/jf902863z]