4-{4-(QUINAZOLIN-4-YLOXY)-6-[4-(2,3,4-TRIMETHOXY-BENZYL)-PIPERAZIN-1-YL]-1,3,5-TRIAZINE-2-YLAMINO}2-TRIFLUOROMETHYLBENZONITRILE

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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 BVRYFDRUORSAPD-UHFFFAOYSA-N
Smiles COc1ccc(CN2CCN(CC2)c3nc(Nc4ccc(C#N)c(c4)C(F)(F)F)nc(Oc5ncnc6ccccc56)n3)c(OC)c1OC
InChI
InChI=1S/C33H30F3N9O4/c1-46-26-11-9-21(27(47-2)28(26)48-3)18-44-12-14-45(15-13-44)31-41-30(40-22-10-8-20(17-37)24(16-22)33(34,35)36)42-32(43-31)49-29-23-6-4-5-7-25(23)38-19-39-29/h4-11,16,19H,12-15,18H2,1-3H3,(H,40,41,42,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H30F3N9O4
Molecular Weight 673.64
AlogP 7.19
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 143.66
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 49.0

Pharmacology

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

Cross References

Resources Reference
ChEMBL CHEMBL2235894
PubChem 76326131
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