(R)-2-(4-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-2H-PYRAN-2-CARBOXYLIC ACID

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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 CBAPCEBKWQCANY-VWLOTQADSA-N
Smiles Cc1oc(nc1CCOc2ccc(C[C@]3(OC=CC=C3)C(=O)O)cc2)c4ccccc4
InChI
InChI=1S/C25H23NO5/c1-18-22(26-23(31-18)20-7-3-2-4-8-20)13-16-29-21-11-9-19(10-12-21)17-25(24(27)28)14-5-6-15-30-25/h2-12,14-15H,13,16-17H2,1H3,(H,27,28)/t25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H23NO5
Molecular Weight 417.45
AlogP 3.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 81.79
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 31.0

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
1288.25-1300 - - - -
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
19.95-20 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2.57e-05-1300 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282519
PubChem 76334423
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