DIETHYL4-(4-(3-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)UREIDO)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE

/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 ZVTQFZKPDBSKQD-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2ccc(NC(=O)Nc3cc(ccc3Cl)C(F)(F)F)cc2)C(=O)OCC)C
InChI
InChI=1S/C27H27ClF3N3O5/c1-5-38-24(35)21-14(3)32-15(4)22(25(36)39-6-2)23(21)16-7-10-18(11-8-16)33-26(37)34-20-13-17(27(29,30)31)9-12-19(20)28/h7-13,23,32H,5-6H2,1-4H3,(H2,33,34,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27ClF3N3O5
Molecular Weight 565.97
AlogP 4.87
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 39.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 0-12

Cross References

Resources Reference
ChEMBL CHEMBL2281585
PubChem 76334336
CONTENTS