4-[4-(4-BENZHYDRYL-PIPERAZIN-1-YL)-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZINE-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE

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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	ATXFDEZDKGANIZ-UHFFFAOYSA-N
Smiles	FC(F)(F)c1cc(Nc2nc(Oc3ncnc4ccccc34)nc(n2)N5CCN(CC5)C(c6ccccc6)c7ccccc7)ccc1C#N
InChI	InChI=1S/C36H28F3N9O/c37-36(38,39)29-21-27(16-15-26(29)22-40)43-33-44-34(46-35(45-33)49-32-28-13-7-8-14-30(28)41-23-42-32)48-19-17-47(18-20-48)31(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-16,21,23,31H,17-20H2,(H,43,44,45,46)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C36H28F3N9O
Molecular Weight	659.66
AlogP	8.85
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	49.0

Pharmacology

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mycobacterium tuberculosis H37Rv	-	-	-	-	97

Cross References

Resources	Reference
ChEMBL	CHEMBL2235889
PubChem	76329737

CONTENTS

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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Last update: Monday, 3 November 2025