EcoDrugPlus


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 ...

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 ...


InChI Key	BDIWXOOWBTWXGY-UHFFFAOYSA-N
Smiles	OC(=O)c1cccnc1Nc2c(F)cc(cc2F)c3cccc(OC4CCC4)c3
InChI	InChI=1S/C22H18F2N2O3/c23-18-11-14(13-4-1-7-16(10-13)29-15-5-2-6-15)12-19(24)20(18)26-21-17(22(27)28)8-3-9-25-21/h1,3-4,7-12,15H,2,5-6H2,(H,25,26)(H,27,28)

InChI Key

BDIWXOOWBTWXGY-UHFFFAOYSA-N

Smiles

OC(=O)c1cccnc1Nc2c(F)cc(cc2F)c3cccc(OC4CCC4)c3

InChI

InChI=1S/C22H18F2N2O3/c23-18-11-14(13-4-1-7-16(10-13)29-15-5-2-6-15)12-19(24)20(18)26-21-17(22(27)28)8-3-9-25-21/h1,3-4,7-12,15H,2,5-6H2,(H,25,26)(H,27,28)

Property Name	Value
Molecular Formula	C22H18F2N2O3
Molecular Weight	396.39
AlogP	5.26
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	71.45
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H18F2N2O3

Molecular Weight

396.39

AlogP

5.26

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

71.45

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

29.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	89.95	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

89.95

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	89.95	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

89.95

Resources	Reference
ChEMBL	CHEMBL2263630
PubChem	24986827
SureChEMBL	SCHEMBL727817

Resources

Reference

ChEMBL

CHEMBL2263630

PubChem

24986827

SureChEMBL

SCHEMBL727817

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

2-(3'-CYCLOBUTOXY-3,5-DIFLUOROBIPHENYL-4-YLAMINO)NICOTINIC ACID

Structure

Physicochemical Descriptors

Pharmacology

Cross References