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

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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 MNPIKQZTVMDUBC-UHFFFAOYSA-N
Smiles CCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3C(=O)c4ccccc4Oc3c2)c1
InChI
InChI=1S/C31H36N2O5/c1-3-5-16-32-31(35)37-25-11-8-10-23(20-25)22-33(17-4-2)18-9-19-36-24-14-15-27-29(21-24)38-28-13-7-6-12-26(28)30(27)34/h6-8,10-15,20-21H,3-5,9,16-19,22H2,1-2H3,(H,32,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H36N2O5
Molecular Weight 516.63
AlogP 6.7
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 77.09
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 70 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 70 - - -

Cross References

Resources Reference
ChEMBL CHEMBL128452
PubChem 10721441
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