(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-(1,2,3,4-TETRAHYDRONAPHTHALEN-2-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 QOFTUMGVBJWMAB-NUJYYHISSA-N
Smiles CC(C)[C@@]1(CC[C@H](C1)NC2CCc3ccccc3C2)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C28H32F6N2O/c1-17(2)26(10-9-24(15-26)36-23-8-7-19-5-3-4-6-20(19)13-23)25(37)35-16-18-11-21(27(29,30)31)14-22(12-18)28(32,33)34/h3-6,11-12,14,17,23-24,36H,7-10,13,15-16H2,1-2H3,(H,35,37)/t23?,24-,26+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32F6N2O
Molecular Weight 526.56
AlogP 7.01
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 41.13
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 37.0

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
- 187.07 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 187.07 - - -

Cross References

Resources Reference
ChEMBL CHEMBL523861
PubChem 44573538
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