EcoDrugPlus


Synonyms	TBA 354 Tba-354
Status
Molecule Category	Free-form
UNII	911T37M2WY


InChI Key	ZXSGSFMORAILEY-HNNXBMFYSA-N
Smiles	O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2
InChI	InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1

Property Name	Value
Molecular Formula	C19H15F3N4O5
Molecular Weight	436.35
AlogP	3.73
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	101.54
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	31.0

Resources	Reference
ChEMBL	CHEMBL1630563
FDA SRS	911T37M2WY
PubChem	49836057
SureChEMBL	SCHEMBL508426
ZINC	ZINC000066252280

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TBA-354

Structure

Physicochemical Descriptors

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