E-2212

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Search structure


Synonyms	E2212
Status
Molecule Category	Free-form
UNII	V9KGF25853

Structure


InChI Key	SSGLBUGNISHUAO-RDELFYGPSA-N
Smiles	COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChI	InChI=1S/C25H23F3N6O/c1-16-14-33(15-29-16)21-11-9-17(30-24(21)35-2)10-12-22-31-23-19(7-5-13-34(23)32-22)18-6-3-4-8-20(18)25(26,27)28/h3-4,6,8-12,14-15,19H,5,7,13H2,1-2H3/b12-10+/t19-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H23F3N6O
Molecular Weight	480.49
AlogP	5.29
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	70.65
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	35.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AD clan Aspartic protease A22A subfamily Aspartic protease A22A regulatory subfamily	17	-	-	-	-
Enzyme	17	-	-	-	-
Ion channel Other ion channel Miscellaneous ion channel Presenilin ER Ca2+ leak channel family	17	-	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	17	-	-	-	44-54
Mus musculus	-	11	-	-	-

Cross References

Resources	Reference
CAS NUMBER	1123193-82-7
ChEMBL	CHEMBL2151205
FDA SRS	V9KGF25853
PubChem	46854987
SureChEMBL	SCHEMBL211792
ZINC	ZINC000059099887

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

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

Last update: Monday, 23^rd March 2026