GW7845

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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 KEGOAFNIGUBYHZ-SANMLTNESA-N
Smiles COC(=O)c1ccccc1N[C@@H](Cc2ccc(OCCc3nc(oc3C)c4ccccc4)cc2)C(=O)O
InChI
InChI=1S/C29H28N2O6/c1-19-24(31-27(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-26(28(32)33)30-25-11-7-6-10-23(25)29(34)35-2/h3-15,26,30H,16-18H2,1-2H3,(H,32,33)/t26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28N2O6
Molecular Weight 500.54
AlogP 5.01
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 110.89
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 1
3467.37 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
0.708 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.708-3467.37 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL106666
PubChem 9870584
SureChEMBL SCHEMBL614392
CONTENTS