(S)-2-(2-BENZOYLPHENYL)-2-HYDROXY-3-(4-(2-(5-METHYL-2-PHENYLTHIAZOL-4-YL)ETHOXY)PHENYL)PROPANOIC 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 KHTGTWNPDQEAJY-UMSFTDKQSA-N
Smiles Cc1sc(nc1CCOc2ccc(C[C@@](O)(C(=O)O)c3ccccc3C(=O)c4ccccc4)cc2)c5ccccc5
InChI
InChI=1S/C34H29NO5S/c1-23-30(35-32(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-34(39,33(37)38)29-15-9-8-14-28(29)31(36)25-10-4-2-5-11-25/h2-19,39H,20-22H2,1H3,(H,37,38)/t34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H29NO5S
Molecular Weight 563.66
AlogP 6.67
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 124.96
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 41.0

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
1047-1047.13 - - - -
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
0.1-0.1 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1.05e-07-1047.13 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282517
PubChem 76309038
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