(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(3,3-DIMETHYLTETRAHYDRO-2H-PYRAN-4-YLAMINO)-1-ISOPROPYLCYCLOPENTANECARBOXAMIDE

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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 MKWXOPNMYPINDJ-HUJVSABWSA-N
Smiles CC(C)[C@@]1(CC[C@H](C1)NC2CCOCC2(C)C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C25H34F6N2O2/c1-15(2)23(7-5-19(12-23)33-20-6-8-35-14-22(20,3)4)21(34)32-13-16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h9-11,15,19-20,33H,5-8,12-14H2,1-4H3,(H,32,34)/t19-,20?,23+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H34F6N2O2
Molecular Weight 508.54
AlogP 5.24
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 50.36
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 27.99 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 27.99 - - -

Cross References

Resources Reference
ChEMBL CHEMBL492376
PubChem 44573651
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