(9-MORPHOLIN-4-YL-NONYL)-CARBAMIC ACID 3-({METHYL-[3-(9-OXO-9H-XANTHEN-3-YLOXY)-PROPYL]-AMINO}-METHYL)-PHENYL ESTER

/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 GJGXTGDTRQMKRF-UHFFFAOYSA-N
Smiles CN(CCCOc1ccc2C(=O)c3ccccc3Oc2c1)Cc4cccc(OC(=O)NCCCCCCCCCN5CCOCC5)c4
InChI
InChI=1S/C38H49N3O6/c1-40(20-12-24-45-31-17-18-34-36(28-31)47-35-16-8-7-15-33(35)37(34)42)29-30-13-11-14-32(27-30)46-38(43)39-19-9-5-3-2-4-6-10-21-41-22-25-44-26-23-41/h7-8,11,13-18,27-28H,2-6,9-10,12,19-26,29H2,1H3,(H,39,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H49N3O6
Molecular Weight 643.81
AlogP 7.25
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 19.0
Polar Surface Area 89.57
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 47.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 29.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 29.3 - - -

Cross References

Resources Reference
ChEMBL CHEMBL127857
PubChem 9961034
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