4-(3-CYANO-2-(2,5-DIOXOPYRROLIDIN-1-YL)-4-(4-FLUOROPHENYL)-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDROQUINOLIN-1(4H)-YL)BENZENESULFONAMIDE

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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 FEVQKAKKXDUMIK-UHFFFAOYSA-N
Smiles CC1(C)CC(=O)C2=C(C1)N(C(=C(C#N)C2c3ccc(F)cc3)N4C(=O)CCC4=O)c5ccc(cc5)S(=O)(=O)N
InChI
InChI=1S/C28H25FN4O5S/c1-28(2)13-21-26(22(34)14-28)25(16-3-5-17(29)6-4-16)20(15-30)27(33-23(35)11-12-24(33)36)32(21)18-7-9-19(10-8-18)39(31,37)38/h3-10,25H,11-14H2,1-2H3,(H2,31,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H25FN4O5S
Molecular Weight 548.59
AlogP 3.04
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 150.02
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 39.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 94100 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262102
PubChem 76319415
CONTENTS