(S)-2-(5-(3-(2-PROPYL-4-(THIAZOL-2-YL)PHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC 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 VCBBROSSYZDABH-IBGZPJMESA-N
Smiles CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nccs4
InChI
InChI=1S/C26H29NO4S/c1-2-4-20-15-21(26-27-11-14-32-26)7-10-24(20)31-13-3-12-30-22-8-9-23-18(16-22)5-6-19(23)17-25(28)29/h7-11,14-16,19H,2-6,12-13,17H2,1H3,(H,28,29)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29NO4S
Molecular Weight 451.58
AlogP 5.77
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 32.0

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
9009485.69 - - - -
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
624999975.04 - - - -
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
20892961.31 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
9009485.69-624999975.04 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL374901
PubChem 16110482
SureChEMBL SCHEMBL1400247
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