5-((HEPTAN-2-YL(4-ISOBUTYLBENZYL)AMINO)(4-(HEXYLOXY)PHENYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE

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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 YJXKLAZIJNVASR-UHFFFAOYSA-N
Smiles CCCCCCOc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)N(Cc3ccc(CC(C)C)cc3)C(C)CCCCC)cc1
InChI
InChI=1S/C37H54N2O5/c1-8-10-12-14-24-42-32-22-20-31(21-23-32)38-34(33-35(40)43-37(6,7)44-36(33)41)39(28(5)15-13-11-9-2)26-30-18-16-29(17-19-30)25-27(3)4/h16-23,27-28,38H,8-15,24-26H2,1-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H54N2O5
Molecular Weight 606.84
AlogP 10.05
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 18.0
Polar Surface Area 77.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 410-410.2 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2235983
PubChem 20084166
SureChEMBL SCHEMBL9022850
CONTENTS