5-((4-(DIMETHYLAMINO)PHENYLAMINO)((6-HYDROXY-6-METHYLHEPTAN-2-YL)(4-ISOBUTYLBENZYL)AMINO)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 LOZFCOFLGALJOJ-UHFFFAOYSA-N
Smiles CC(C)Cc1ccc(CN(C(C)CCCC(C)(C)O)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3)N(C)C)cc1
InChI
InChI=1S/C34H49N3O5/c1-23(2)21-25-12-14-26(15-13-25)22-37(24(3)11-10-20-33(4,5)40)30(29-31(38)41-34(6,7)42-32(29)39)35-27-16-18-28(19-17-27)36(8)9/h12-19,23-24,35,40H,10-11,20-22H2,1-9H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H49N3O5
Molecular Weight 579.77
AlogP 6.89
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 91.34
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5199.96-5200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236411
SureChEMBL SCHEMBL9023181
CONTENTS