N-((3S,4R)-1-((1R,4R)-4-(BENZO[D][1,3]DIOXOL-5-YL)-4-HYDROXYCYCLOHEXYL)-4-ETHOXYPYRROLIDIN-3-YL)-4-OXO-4-(3-(TRIFLUOROMETHYL)PHENYL)BUTANAMIDE

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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 ONKCEKXCTHHULI-MGDJTOPQSA-N
Smiles CCO[C@@H]1CN(C[C@@H]1NC(=O)CCC(=O)c2cccc(c2)C(F)(F)F)[C@@H]3CC[C@@](O)(CC3)c4ccc5OCOc5c4
InChI
InChI=1S/C30H35F3N2O6/c1-2-39-27-17-35(22-10-12-29(38,13-11-22)20-6-8-25-26(15-20)41-18-40-25)16-23(27)34-28(37)9-7-24(36)19-4-3-5-21(14-19)30(31,32)33/h3-6,8,14-15,22-23,27,38H,2,7,9-13,16-18H2,1H3,(H,34,37)/t22-,23-,27+,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H35F3N2O6
Molecular Weight 576.6
AlogP 4.0
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 97.32
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0

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
- 10 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 10 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236474
CONTENTS