BENTHIAVALICARB-ISOPROPYL

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UNII AJ55PMS5IT
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key USRKFGIXLGKMKU-ABAIWWIYSA-N
Smiles CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChI
InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24FN3O3S
Molecular Weight 381.46
AlogP 3.68
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 108.56
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Phytophthora infestans infected potato plant assessed as control of late blight at 50 to 75 g/ha treated 4 to 5 times at 7 day interval Phytophthora infestans None
Antifungal activity against Phytophthora infestans infected tomato assessed as control of late blight at 25 to 50 g/ha treated 4 to 5 times at 7 day interval Phytophthora infestans None
Antifungal activity against Phytophthora infestans infected tomato assessed as systemic activity of controlling late blight at 100 mg/l after 24 hr Phytophthora infestans None
Antifungal activity against Phytophthora infestans infected tomato assessed as control of late blight at 300 mg/l after 24 hr by greenhouse test Phytophthora infestans None
Antifungal activity against Phytophthora infestans infected tomato assessed as translaminar activity of controlling late blight at 3 to 100 mg/l after 24 hr Phytophthora infestans None
Antifungal activity against Phytophthora infestans infected tomato assessed as control of late blight at 10 mg/l after 12 hr by greenhouse test Phytophthora infestans None
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of zoosporangia motility at 1 ug/ml after 3 hr relative to control Phytophthora infestans None
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of zoosporangia motility at 10 ug/ml after 3 hr relative to control Phytophthora infestans None
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of zoosporangia motility at 100 ug/ml after 3 hr relative to control Phytophthora infestans None
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of zoosporangia release at 1 ug/ml after 3 hr relative to control Phytophthora infestans 0.0 %
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of zoosporangia release at 10 ug/ml after 3 hr relative to control Phytophthora infestans 0.0 %
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of zoosporangia release at 100 ug/ml after 3 hr relative to control Phytophthora infestans 45.5 %
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of cystospore germination at 0.1 ug/ml after 6 hr relative to control Phytophthora infestans 95.5 %
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of cystospore germination at 1 ug/ml after 6 hr relative to control Phytophthora infestans 100.0 %
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of cystospore germination at 10 ug/ml after 6 hr relative to control Phytophthora infestans 100.0 %
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of zoosporangia germination at 0.1 ug/ml after 6 hr relative to control Phytophthora infestans 98.6 %
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of zoosporangia germination at 1 ug/ml after 6 hr relative to control Phytophthora infestans 100.0 %
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of zoosporangia germination at 10 ug/ml after 6 hr relative to control Phytophthora infestans 100.0 %
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of sporulation at 0.1 ug/ml after 2 days relative to control Phytophthora infestans 45.2 %
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of sporulation at 1 ug/ml after 2 days relative to control Phytophthora infestans 96.8 %
Antifungal activity against Phytophthora infestans in potato tuber slices assessed as inhibition of sporulation at 10 ug/ml after 2 days relative to control Phytophthora infestans 97.6 %
Antifungal activity against Phytophthora katsurae assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora katsurae 0.03 ug.mL-1 Antifungal activity against Phytophthora katsurae assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora katsurae 0.04 ug.mL-1
Antifungal activity against Phytophthora megasperma assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora megasperma 0.1 ug.mL-1 Antifungal activity against Phytophthora megasperma assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora megasperma 0.02 ug.mL-1
Antifungal activity against Phytophthora porri IFO 30416 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora porri 0.1 ug.mL-1 Antifungal activity against Phytophthora porri IFO 30416 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora porri 0.02 ug.mL-1
Antifungal activity against Phytophthora nicotianae IFO 30595 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora nicotianae 0.1 ug.mL-1 Antifungal activity against Phytophthora nicotianae IFO 30595 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora nicotianae 0.05 ug.mL-1
Antifungal activity against Phytophthora cactorum IFO 30474 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora cactorum 0.03 ug.mL-1 Antifungal activity against Phytophthora cactorum IFO 30474 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora cactorum 0.03 ug.mL-1
Antifungal activity against Phytophthora palmivora IFO 30285 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora palmivora 0.1 ug.mL-1 Antifungal activity against Phytophthora palmivora IFO 30285 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora palmivora 0.02 ug.mL-1
Antifungal activity against Phytophthora capsici IFO 8386 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora capsici 0.03 ug.mL-1 Antifungal activity against Phytophthora capsici IFO 8386 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora capsici 0.01 ug.mL-1
Antifungal activity against phenylamide-resistant Phytophthora infestans 7-1 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora infestans 0.1 ug.mL-1 Antifungal activity against phenylamide-resistant Phytophthora infestans 7-1 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora infestans 0.04 ug.mL-1
Antifungal activity against Phytophthora infestans C-3 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora infestans 0.1 ug.mL-1 Antifungal activity against Phytophthora infestans C-3 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora infestans 0.03 ug.mL-1
Antifungal activity against Phytophthora infestans r0-3 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora infestans 0.03 ug.mL-1 Antifungal activity against Phytophthora infestans r0-3 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora infestans 0.03 ug.mL-1
Antifungal activity against Phytophthora infestans r1234-2 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora infestans 0.1 ug.mL-1 Antifungal activity against Phytophthora infestans r1234-2 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora infestans 0.03 ug.mL-1
Antifungal activity against Phytophthora infestans r1234 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora infestans 0.1 ug.mL-1 Antifungal activity against Phytophthora infestans r1234 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora infestans 0.02 ug.mL-1
Antifungal activity against Phytophthora infestans TK-301 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora infestans 0.03 ug.mL-1 Antifungal activity against Phytophthora infestans TK-301 assessed as inhibition of mycelial growth after 5 to 7 days Phytophthora infestans 0.03 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2334743
FDA SRS AJ55PMS5IT
PubChem 53297381
SureChEMBL SCHEMBL122266
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