Standard InChI: InChI=1S/C21H21N5OS/c1-24-19-18(25(21(24)27)17-13-7-4-8-14-17)23-20(28-2)26(19)22-15-9-12-16-10-5-3-6-11-16/h3-15,18-19H,1-2H3/b12-9+,22-15+
Standard InChI Key: UHWODCQLPSCROW-TZLYQZOHSA-N
Associated Targets(non-human)
Venturia inaequalis 72 Activities
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Rhizoctonia solani 2251 Activities
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Fusarium oxysporum 3998 Activities
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Fusarium verticillioides 912 Activities
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Bipolaris sorokiniana 107 Activities
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Sclerotinia sclerotiorum 877 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: 391.50
Molecular Weight (Monoisotopic): 391.1467
AlogP: 3.94
#Rotatable Bonds: 4
Polar Surface Area: 51.51
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.42
CX Basic pKa: 2.72
CX LogP: 4.56
CX LogD: 4.56
Aromatic Rings: 2
Heavy Atoms: 28
QED Weighted: 0.74
Np Likeness Score: -0.58
References
1.Gazieva GA, Anikina LV, Nechaeva TV, Pukhov SA, Karpova TB, Popkov SV, Nelyubina YV, Kolotyrkina NG, Kravchenko AN.. (2017) Synthesis and biological evaluation of new substituted thioglycolurils, their analogues and derivatives., 140 [PMID:28923382][10.1016/j.ejmech.2017.09.009]
