CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(2-CHLOROPHENYL)-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

/static/temp/default.svg Search structure
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 DIFJBOJTGFUVRA-IECPFHNRSA-N
Smiles Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccccc6Cl)c7ccccc7
InChI
InChI=1S/C38H28Cl4N4O2S/c1-21-25(35(42)46(44-21)24-9-5-4-6-10-24)15-13-22-17-27-28(20-43)37(49-34(27)38(2,3)19-22)45-32(26-11-7-8-12-29(26)40)33(36(45)47)48-31-16-14-23(39)18-30(31)41/h4-18,32-33H,19H2,1-3H3/b15-13+/t32-,33+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H28Cl4N4O2S
Molecular Weight 746.53
AlogP 10.61
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 99.39
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 49.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Candida albicans
- - - - 94
Fusarium solani
- - - - 40
Trichophyton longifusum
- - - - 92

Cross References

Resources Reference
ChEMBL CHEMBL2261286
PubChem 76319337
CONTENTS