(S)-2-(5-(3-(2-PROPYL-4-(4,5,6,7-TETRAHYDROBENZO[D]THIAZOL-2-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 IAFVOFFJCUHEHP-NRFANRHFSA-N
Smiles CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc5CCCCc5s4
InChI
InChI=1S/C30H35NO4S/c1-2-6-22-17-23(30-31-26-7-3-4-8-28(26)36-30)11-14-27(22)35-16-5-15-34-24-12-13-25-20(18-24)9-10-21(25)19-29(32)33/h11-14,17-18,21H,2-10,15-16,19H2,1H3,(H,32,33)/t21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H35NO4S
Molecular Weight 505.67
AlogP 7.16
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
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
23254124.86 - - - -
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
526320153.44 - - - -
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
85113803.82 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
23254124.86-526320153.44 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2113263
PubChem 10458842
SureChEMBL SCHEMBL1400467
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