(S)-3-[4-(2-DIPHENYLAMINO-ETHOXY)-PHENYL]-2-ETHOXY-PROPIONIC ACID

/static/temp/default.svg Search structure
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 KASBLUIPHVTDNF-DEOSSOPVSA-N
Smiles CCO[C@@H](Cc1ccc(OCCN(c2ccccc2)c3ccccc3)cc1)C(=O)O
InChI
InChI=1S/C25H27NO4/c1-2-29-24(25(27)28)19-20-13-15-23(16-14-20)30-18-17-26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,24H,2,17-19H2,1H3,(H,27,28)/t24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27NO4
Molecular Weight 405.49
AlogP 5.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 59.0
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0

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
4466.84-4500 - - - -
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
3300-3311.31 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.0148-4500 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL86657
PubChem 44321517
CONTENTS