(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(3-HYDROXY-3-(TRIFLUOROMETHYL)TETRAHYDRO-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 IYIVYZAPALGUHJ-OMZYAQQMSA-N
Smiles CC(C)[C@@]1(CC[C@H](C1)NC2CCOCC2(O)C(F)(F)F)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C24H29F9N2O3/c1-13(2)20(5-3-17(10-20)35-18-4-6-38-12-21(18,37)24(31,32)33)19(36)34-11-14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h7-9,13,17-18,35,37H,3-6,10-12H2,1-2H3,(H,34,36)/t17-,18?,20+,21?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H29F9N2O3
Molecular Weight 564.48
AlogP 4.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 70.59
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 38.0

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
- 5.5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5.5 - - -

Cross References

Resources Reference
ChEMBL CHEMBL523503
PubChem 44573650
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