((1R,3R)-1-ISOPROPYL-3-((3S,4S)-3-METHOXYTETRAHYDRO-2H-PYRAN-4-YLAMINO)CYCLOPENTYL)(3-(TRIFLUOROMETHYL)-7,8-DIHYDRO-1,6-NAPHTHYRIDIN-6(5H)-YL)METHANONE

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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 MTMDXAIUENDNDL-ZVXPMLRVSA-N
Smiles CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@@](C2)(C(C)C)C(=O)N3CCc4ncc(cc4C3)C(F)(F)F
InChI
InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H34F3N3O3
Molecular Weight 469.54
AlogP 2.55
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 63.69
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 33.0

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 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236475
PubChem 71190126
SureChEMBL SCHEMBL14510519
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