RAC-2-(E)-(4-METHYL)BENZYLIDENE-6-(N-METHYL-N-(P-TOLYL))AMINOMETHYL-1-(3-METHOXY)PHENYLCYCLOHEXANOL

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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 RKZBDFIGGWSSCP-NCELDCMTSA-N
Smiles COc1cccc(c1)C2(O)C(CN(C)c3ccc(C)cc3)CCC/C/2=C\c4ccc(C)cc4
InChI
InChI=1S/C30H35NO2/c1-22-11-15-24(16-12-22)19-25-7-5-9-27(21-31(3)28-17-13-23(2)14-18-28)30(25,32)26-8-6-10-29(20-26)33-4/h6,8,10-20,27,32H,5,7,9,21H2,1-4H3/b25-19+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H35NO2
Molecular Weight 441.6
AlogP 6.97
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 32.7
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 22.86-81.63
Rattus norvegicus
- - - - 21.28

Cross References

Resources Reference
ChEMBL CHEMBL2297496
PubChem 76309553
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