CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(4-METHOXYPHENYL)-4-OXOAZETIDIN-1-YL)-5-(2-(5-CHLORO-3-METHYL-1-PHENYL-1HPYRAZOL-4-YL)VINYL)-6,7-DIHYDRO-7,7-DIMETHYLBENZO[B]THIOPHENE-3-CARBONITRILE

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Molecule Category Free-form
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 QBWLVIGMGVAXNC-KONQPHPZSA-N
Smiles COc1ccc(cc1)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\C=C\c6c(C)nn(c6Cl)c7ccccc7)c4C#N
InChI
InChI=1S/C39H31Cl3N4O3S/c1-22-28(36(42)46(44-22)26-8-6-5-7-9-26)16-10-23-18-29-30(21-43)38(50-35(29)39(2,3)20-23)45-33(24-11-14-27(48-4)15-12-24)34(37(45)47)49-32-17-13-25(40)19-31(32)41/h5-19,33-34H,20H2,1-4H3/b16-10+/t33-,34+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H31Cl3N4O3S
Molecular Weight 742.11
AlogP 9.93
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 108.62
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 50.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Candida albicans
- - - - 30
Fusarium solani
- - - - 25

Cross References

Resources Reference
ChEMBL CHEMBL2261281
PubChem 76330191
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