(S)-2-(5-(3-(4-(5-ACETYL-4-METHYLTHIAZOL-2-YL)-2-PROPYLPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC 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 XUJUKBDYMUPHEK-NRFANRHFSA-N
Smiles CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(C)c(s4)C(=O)C
InChI
InChI=1S/C29H33NO5S/c1-4-6-22-15-23(29-30-18(2)28(36-29)19(3)31)9-12-26(22)35-14-5-13-34-24-10-11-25-20(16-24)7-8-21(25)17-27(32)33/h9-12,15-16,21H,4-8,13-14,17H2,1-3H3,(H,32,33)/t21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H33NO5S
Molecular Weight 507.64
AlogP 6.09
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 113.96
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 36.0

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
5714786.37 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 2
55552038.48 - - - -
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
58884365.54 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
5714786.37-58884365.54 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL219668
PubChem 10074964
SureChEMBL SCHEMBL1400300
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