4-(2-AMINO-3-(4,5-DIHYDRO-1H-IMIDAZOL-2-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 HAEIIAKEJBRORS-UHFFFAOYSA-N
Smiles CC1(C)CC(=O)C2=C(C1)N(C(=C(C2c3ccc(F)cc3)C4=NCCN4)N)c5ccc(cc5)S(=O)(=O)N
InChI
InChI=1S/C26H28FN5O3S/c1-26(2)13-19-22(20(33)14-26)21(15-3-5-16(27)6-4-15)23(25-30-11-12-31-25)24(28)32(19)17-7-9-18(10-8-17)36(29,34)35/h3-10,21H,11-14,28H2,1-2H3,(H,30,31)(H2,29,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28FN5O3S
Molecular Weight 509.6
AlogP 2.38
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 139.26
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 87000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262104
PubChem 76330276
CONTENTS