ETHYL N-3-CYANO-4-(4-FLUOROPHENYL)-7,7-DIMETHYL-5-OXO-1-(4-SULFAMOYLPHENYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-2-YLFORMIMIDATE

/static/temp/default.svg Search structure
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 DOHRLXSVOQKWQC-WCMJOSRZSA-N
Smiles CCO\C=N\C1=C(C#N)C(C2=C(CC(C)(C)CC2=O)N1c3ccc(cc3)S(=O)(=O)N)c4ccc(F)cc4
InChI
InChI=1S/C27H27FN4O4S/c1-4-36-16-31-26-21(15-29)24(17-5-7-18(28)8-6-17)25-22(13-27(2,3)14-23(25)33)32(26)19-9-11-20(12-10-19)37(30,34)35/h5-12,16,24H,4,13-14H2,1-3H3,(H2,30,34,35)/b31-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27FN4O4S
Molecular Weight 522.59
AlogP 4.18
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 134.23
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 36000-67300 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262097
PubChem 76333886
CONTENTS