(S)-2-HYDROXY-2-(2-(METHOXYCARBONYL)PHENYL)-3-(4-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)PHENYL)PROPANOIC 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 LDUYGALTOGKKFB-LJAQVGFWSA-N
Smiles COC(=O)c1ccccc1[C@@](O)(Cc2ccc(OCCc3nc(oc3C)c4ccccc4)cc2)C(=O)O
InChI
InChI=1S/C29H27NO7/c1-19-25(30-26(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-29(34,28(32)33)24-11-7-6-10-23(24)27(31)35-2/h3-15,34H,16-18H2,1-2H3,(H,32,33)/t29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H27NO7
Molecular Weight 501.53
AlogP 4.56
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 119.09
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
3467.37-3500 - - - -
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
0.708-0.71 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2.51e-06-3500 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282520
PubChem 76330830
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