4-[4-{4-[(4-CHLORO-PHENYL)-PHENYL-METHYL]-PIPERAZIN-1-YL}-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZINE-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE

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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 QEDTXKBIJYHOLR-UHFFFAOYSA-N
Smiles FC(F)(F)c1cc(Nc2nc(Oc3ncnc4ccccc34)nc(n2)N5CCN(CC5)C(c6ccccc6)c7ccc(Cl)cc7)ccc1C#N
InChI
InChI=1S/C36H27ClF3N9O/c37-26-13-10-24(11-14-26)31(23-6-2-1-3-7-23)48-16-18-49(19-17-48)34-45-33(44-27-15-12-25(21-41)29(20-27)36(38,39)40)46-35(47-34)50-32-28-8-4-5-9-30(28)42-22-43-32/h1-15,20,22,31H,16-19H2,(H,44,45,46,47)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H27ClF3N9O
Molecular Weight 694.11
AlogP 9.52
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 115.97
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 50.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mycobacterium tuberculosis H37Rv
- - - - 99-99

Cross References

Resources Reference
ChEMBL CHEMBL2235890
CONTENTS