((1S)-5-{3-[2-PROPYL-4-(TRIFLUOROMETHYL)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 UJRNVHVWFAPHHZ-KRWDZBQOSA-N
Smiles CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)C(F)(F)F
InChI
InChI=1S/C24H27F3O4/c1-2-4-18-13-19(24(25,26)27)7-10-22(18)31-12-3-11-30-20-8-9-21-16(14-20)5-6-17(21)15-23(28)29/h7-10,13-14,17H,2-6,11-12,15H2,1H3,(H,28,29)/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H27F3O4
Molecular Weight 436.46
AlogP 6.34
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 55.76
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 31.0

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
877202.78 - - - -
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
3311311.21 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
877202.78-624999975.04 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL219686
PubChem 10455681
SureChEMBL SCHEMBL1400334
CONTENTS