METHYL-CARBAMIC ACID 3-{[METHYL-(7-{1-OXO-2-[1-(3,4,5-TRIMETHOXY-PHENYL)-METH-(E)-YLIDENE]-INDAN-5-YLOXY}-HEPTYL)-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 KYVIWBPYFDCUME-MTDXEUNCSA-N
Smiles CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3C(=O)\C(=C\c4cc(OC)c(OC)c(OC)c4)\Cc3c2)c1
InChI
InChI=1S/C36H44N2O7/c1-37-36(40)45-30-13-11-12-25(19-30)24-38(2)16-9-7-6-8-10-17-44-29-14-15-31-27(23-29)22-28(34(31)39)18-26-20-32(41-3)35(43-5)33(21-26)42-4/h11-15,18-21,23H,6-10,16-17,22,24H2,1-5H3,(H,37,40)/b28-18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H44N2O7
Molecular Weight 616.74
AlogP 7.24
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 17.0
Polar Surface Area 95.56
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 45.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 1.8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.8 - - -

Cross References

Resources Reference
ChEMBL CHEMBL191461
PubChem 11204324
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