3-(4-TERT-BUTYLPHENYL)-3-(2-CHLOROPYRIDIN-4-YL)-N-(4-HYDROXYPHENETHYL)ACRYLAMIDE

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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 QLIIWDHCKAGWPF-QJOMJCCJSA-N
Smiles CC(C)(C)c1ccc(cc1)\C(=C\C(=O)NCCc2ccc(O)cc2)\c3ccnc(Cl)c3
InChI
InChI=1S/C26H27ClN2O2/c1-26(2,3)21-8-6-19(7-9-21)23(20-13-15-28-24(27)16-20)17-25(31)29-14-12-18-4-10-22(30)11-5-18/h4-11,13,15-17,30H,12,14H2,1-3H3,(H,29,31)/b23-17-

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27ClN2O2
Molecular Weight 434.96
AlogP 5.77
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 62.22
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryotinia fuckeliana
- - - - 50
Colletotrichum lindemuthianum
- - - - 39.55
Phytophthora parasitica
- - - -
Puccinia asparagi
- - - - 32.84
Rhizoctonia solani
- - - - 9.03
Sclerotinia sclerotiorum
- - - - 29
Valsa mali
- - - -

Cross References

Resources Reference
ChEMBL CHEMBL2272416
PubChem 76323445
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