EcoDrugPlus


Synonyms	J-147
Status
Molecule Category	Free-form
UNII	Z41H3C5BT9

Synonyms

J-147

Status

Molecule Category

Free-form

UNII

Z41H3C5BT9


InChI Key	HYMZAYGFKNNHDN-SSDVNMTOSA-N
Smiles	COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2ccc(C)cc2C)c1
InChI	InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+

InChI Key

HYMZAYGFKNNHDN-SSDVNMTOSA-N

Smiles

COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2ccc(C)cc2C)c1

InChI

InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+

Property Name	Value
Molecular Formula	C18H17F3N2O2
Molecular Weight	350.34
AlogP	4.24
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	41.9
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H17F3N2O2

Molecular Weight

350.34

AlogP

4.24

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

41.9

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

25.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	11	-	-	-	-
Mus musculus	20	-	-	-	-
Rattus norvegicus	33	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Mus musculus

Rattus norvegicus

Resources	Reference
ChEMBL	CHEMBL2387144
DrugBank	DB13957
FDA SRS	Z41H3C5BT9
SureChEMBL	SCHEMBL12995834
ZINC	ZINC000059155662

Resources

Reference

ChEMBL

DrugBank

FDA SRS

SureChEMBL

ZINC

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

J147

Structure

Physicochemical Descriptors

Pharmacology

Cross References