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

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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 XRFFIVNZOJUHBC-UHFFFAOYSA-N
Smiles CNC(=O)Oc1cccc(CN(C)CCCCCCCCCOc2ccc3C(=O)c4ccccc4Oc3c2)c1
InChI
InChI=1S/C32H38N2O5/c1-33-32(36)38-26-14-12-13-24(21-26)23-34(2)19-10-6-4-3-5-7-11-20-37-25-17-18-28-30(22-25)39-29-16-9-8-15-27(29)31(28)35/h8-9,12-18,21-22H,3-7,10-11,19-20,23H2,1-2H3,(H,33,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H38N2O5
Molecular Weight 530.65
AlogP 7.36
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 77.09
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 11.7 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 11.7 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1085526
PubChem 11734156
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