3-((METHYL(10-(9-OXO-9H-XANTHEN-3-YLOXY)DECYL)AMINO)METHYL)PHENYL METHYLCARBAMATE

/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 SKHRLUFWHGAOII-UHFFFAOYSA-N
Smiles CNC(=O)Oc1cccc(CN(C)CCCCCCCCCCOc2ccc3C(=O)c4ccccc4Oc3c2)c1
InChI
InChI=1S/C33H40N2O5/c1-34-33(37)39-27-15-13-14-25(22-27)24-35(2)20-11-7-5-3-4-6-8-12-21-38-26-18-19-29-31(23-26)40-30-17-10-9-16-28(30)32(29)36/h9-10,13-19,22-23H,3-8,11-12,20-21,24H2,1-2H3,(H,34,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H40N2O5
Molecular Weight 544.68
AlogP 7.81
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 16.0
Polar Surface Area 77.09
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 21.8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 21.8 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1085527
PubChem 11017037
CONTENTS