E-2212

Search structure


Synonyms:	E2212
Status:	Phase 1
Entry Type:	Small molecule
Molecule Category:	UNKNOWN
UNII:	V9KGF25853

Structure


InChI Key	SSGLBUGNISHUAO-RDELFYGPSA-N
Smile	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
Hydrogen Bond Donor	0.0
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	-	-	-	-

Indications

Mesh Heading	Maximum Phase	Mesh ID	Reference
Alzheimer Disease	1	D000544	ClinicalTrials

Cross References

Resources	Reference
ChEMBL	CHEMBL2151205
FDA SRS	V9KGF25853
PubChem	46854987
SureChEMBL	SCHEMBL211792
ZINC	ZINC000059099887

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