(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-(3-PROPYLTETRAHYDRO-2H-PYRAN-4-YLAMINO)CYCLOPENTANECARBOXAMIDE

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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 GAWLGGFBSVEUMN-FRYXHQTHSA-N
Smiles CCCC1COCCC1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C26H36F6N2O2/c1-4-5-18-15-36-9-7-22(18)34-21-6-8-24(13-21,16(2)3)23(35)33-14-17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h10-12,16,18,21-22,34H,4-9,13-15H2,1-3H3,(H,33,35)/t18?,21-,22?,24+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H36F6N2O2
Molecular Weight 522.57
AlogP 5.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 50.36
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 36.0

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
- 3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3 - - -

Cross References

Resources Reference
ChEMBL CHEMBL494540
PubChem 44573608
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