CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(2-HYDROXYPHENYL)-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 BOYDSJRWSWRATE-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)c6ccccc6O)c7ccccc7
InChI
InChI=1S/C38H29Cl3N4O3S/c1-21-25(35(41)45(43-21)24-9-5-4-6-10-24)15-13-22-17-27-28(20-42)37(49-34(27)38(2,3)19-22)44-32(26-11-7-8-12-30(26)46)33(36(44)47)48-31-16-14-23(39)18-29(31)40/h4-18,32-33,46H,19H2,1-3H3/b15-13+/t32-,33+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H29Cl3N4O3S
Molecular Weight 728.09
AlogP 9.71
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 119.62
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 49.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Candida albicans
- - - - 91
Trichophyton longifusum
- - - - 89

Cross References

Resources Reference
ChEMBL CHEMBL2261280
PubChem 76330190
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