(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-(TETRAHYDROTHIOPHEN-3-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 LDHNBNIJFIOQER-IKCNDWCXSA-N
Smiles CC(C)[C@@]1(CC[C@H](C1)NC2CCSC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C22H28F6N2OS/c1-13(2)20(5-3-17(10-20)30-18-4-6-32-12-18)19(31)29-11-14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h7-9,13,17-18,30H,3-6,10-12H2,1-2H3,(H,29,31)/t17-,18?,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28F6N2OS
Molecular Weight 482.53
AlogP 5.07
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 66.43
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 32.0

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
- 21.98 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 21.98 - - -

Cross References

Resources Reference
ChEMBL CHEMBL495165
PubChem 44573488
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