(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(CHROMAN-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 XPNTZDKIYNVUSU-NSULSOORSA-N
Smiles CC(C)[C@@]1(CC[C@H](C1)NC2CCOc3ccccc23)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C27H30F6N2O2/c1-16(2)25(9-7-20(14-25)35-22-8-10-37-23-6-4-3-5-21(22)23)24(36)34-15-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h3-6,11-13,16,20,22,35H,7-10,14-15H2,1-2H3,(H,34,36)/t20-,22?,25+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H30F6N2O2
Molecular Weight 528.53
AlogP 6.02
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 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
- 418.79 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 418.79 - - -

Cross References

Resources Reference
ChEMBL CHEMBL524030
PubChem 44573569
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