2-(3-(2,4-DICHLOROPHENOXY)-2-(3,4,5-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

/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 QWCOUVIJYDKJBJ-NBWSQYGYSA-N
Smiles COc1cc(cc(OC)c1OC)[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/C41H35Cl3N4O5S/c1-22-27(38(44)48(46-22)26-10-8-7-9-11-26)14-12-23-16-28-29(21-45)40(54-37(28)41(2,3)20-23)47-34(24-17-32(50-4)35(52-6)33(18-24)51-5)36(39(47)49)53-31-15-13-25(42)19-30(31)43/h7-19,34,36H,20H2,1-6H3/b14-12+/t34-,36+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H35Cl3N4O5S
Molecular Weight 802.16
AlogP 9.9
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 10.0
Polar Surface Area 127.08
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 54.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Candida albicans
- - - - 50

Cross References

Resources Reference
ChEMBL CHEMBL2261284
PubChem 76319336
CONTENTS