[(1S)-5-(3-{2-METHYL-4-[3-(TRIFLUOROMETHYL)-1,2,4-THIADIAZOL-5-YL]PHENOXY}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 BRUFULPAONKCPM-INIZCTEOSA-N
Smiles Cc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(ns4)C(F)(F)F
InChI
InChI=1S/C24H23F3N2O4S/c1-14-11-17(22-28-23(29-34-22)24(25,26)27)5-8-20(14)33-10-2-9-32-18-6-7-19-15(12-18)3-4-16(19)13-21(30)31/h5-8,11-12,16H,2-4,9-10,13H2,1H3,(H,30,31)/t16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23F3N2O4S
Molecular Weight 492.51
AlogP 5.78
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 109.78
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 34.0

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
1923091.73 - - - -
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
294123686.02 - - - -
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
6456542.29 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1923091.73-294123686.02 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL219688
PubChem 11755396
SureChEMBL SCHEMBL1400498
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