(E)-2-{4-[(ETHYLMETHYLAMINO)METHYL]BENZYLIDENE}-5,6-DIMETHOXY-2,3-DIHYDROINDEN-1-ONE

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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 MSSPORQJPKFFRA-VCHYOVAHSA-N
Smiles CCN(C)Cc1ccc(\C=C\2/Cc3cc(OC)c(OC)cc3C2=O)cc1
InChI
InChI=1S/C22H25NO3/c1-5-23(2)14-16-8-6-15(7-9-16)10-18-11-17-12-20(25-3)21(26-4)13-19(17)22(18)24/h6-10,12-13H,5,11,14H2,1-4H3/b18-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25NO3
Molecular Weight 351.44
AlogP 4.2
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 38.77
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 263.03-266 - 919.62 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 919.62 -
Rattus norvegicus
- 263.03-266 - - -

Cross References

Resources Reference
ChEMBL CHEMBL464024
PubChem 25197495
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