(S)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-2-PROPYLAMINO-PROPIONIC ACID

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Molecule Category Free-form
UNII W6E59KDD9D
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 RDGUFKZGMLPVHL-QFIPXVFZSA-N
Smiles CCCN[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)C(=O)O
InChI
InChI=1S/C24H28N2O4/c1-3-14-25-22(24(27)28)16-18-9-11-20(12-10-18)29-15-13-21-17(2)30-23(26-21)19-7-5-4-6-8-19/h4-12,22,25H,3,13-16H2,1-2H3,(H,27,28)/t22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28N2O4
Molecular Weight 408.49
AlogP 1.47
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 84.59
Molecular species ZWITTERION
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
831.76 - - - -
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
239.88 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
239.88-831.76 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL321634
FDA SRS W6E59KDD9D
PubChem 9822722
SureChEMBL SCHEMBL392282
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