(S)-2-(5-(3-(4-(4-TERT-BUTYLTHIAZOL-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 ZTQUDSFSSMPWPD-NRFANRHFSA-N
Smiles CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(cs4)C(C)(C)C
InChI
InChI=1S/C30H37NO4S/c1-5-7-22-16-23(29-31-27(19-36-29)30(2,3)4)10-13-26(22)35-15-6-14-34-24-11-12-25-20(17-24)8-9-21(25)18-28(32)33/h10-13,16-17,19,21H,5-9,14-15,18H2,1-4H3,(H,32,33)/t21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H37NO4S
Molecular Weight 507.68
AlogP 7.6
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 96.89
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
11494762.43 - - - -
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
90907559.74 - - - -
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
56234132.52 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
11494762.43-90907559.74 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220117
PubChem 11755968
SureChEMBL SCHEMBL1400351
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