EcoDrugPlus


Synonyms	JLK-1486
Molecule Category	Free-form
UNII	8KG95Q2DQH
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 ...

Synonyms

JLK-1486

Molecule Category

Free-form

UNII

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 ...


InChI Key	JZARXLRJMQKPON-UHFFFAOYSA-N
Smiles	Oc1ccc(CN(Cc2ccc(cc2)C(F)(F)F)Cc3ccc(O)c4ncccc34)c5cccnc15
InChI	InChI=1S/C28H22F3N3O2/c29-28(30,31)21-9-5-18(6-10-21)15-34(16-19-7-11-24(35)26-22(19)3-1-13-32-26)17-20-8-12-25(36)27-23(20)4-2-14-33-27/h1-14,35-36H,15-17H2

InChI Key

JZARXLRJMQKPON-UHFFFAOYSA-N

Smiles

Oc1ccc(CN(Cc2ccc(cc2)C(F)(F)F)Cc3ccc(O)c4ncccc34)c5cccnc15

InChI

InChI=1S/C28H22F3N3O2/c29-28(30,31)21-9-5-18(6-10-21)15-34(16-19-7-11-24(35)26-22(19)3-1-13-32-26)17-20-8-12-25(36)27-23(20)4-2-14-33-27/h1-14,35-36H,15-17H2

Property Name	Value
Molecular Formula	C28H22F3N3O2
Molecular Weight	489.49
AlogP	5.9
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	69.48
Molecular species	ZWITTERION
Aromatic Rings	5.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H22F3N3O2

Molecular Weight

489.49

AlogP

5.9

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

69.48

Molecular species

ZWITTERION

Aromatic Rings

5.0

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	1146365-12-9
ChEMBL	CHEMBL478507
FDA SRS	8KG95Q2DQH
PubChem	25268906
SureChEMBL	SCHEMBL2519855

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

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

Last update: Monday, 3 November 2025

5,5'-(4-(TRIFLUOROMETHYL)BENZYLAZANEDIYL)BIS(METHYLENE)DIQUINOLIN-8-OL

Structure

Physicochemical Descriptors

Cross References