DIETHYL2,6-DIMETHYL-4-(4-(3-(4-(TRIFLUOROMETHYL)PHENYL)UREIDO)PHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE

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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 SWZTWYXBBOPMFU-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2)C(=O)OCC)C
InChI
InChI=1S/C27H28F3N3O5/c1-5-37-24(34)21-15(3)31-16(4)22(25(35)38-6-2)23(21)17-7-11-19(12-8-17)32-26(36)33-20-13-9-18(10-14-20)27(28,29)30/h7-14,23,31H,5-6H2,1-4H3,(H2,32,33,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H28F3N3O5
Molecular Weight 531.52
AlogP 4.2
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 105.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 74-86

Cross References

Resources Reference
ChEMBL CHEMBL2281590
PubChem 71577002
CONTENTS