Details of the Drug

General Information of Drug (ID: DMQDKYV)

Drug Name

E-2212

Indication

Disease Entry	ICD 11	Status	REF
Alzheimer disease	8A20	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

480.5

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C25H23F3N6O
IUPAC Name: (8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
Canonical SMILES: CC1=CN(C=N1)C2=C(N=C(C=C2)/C=C/C3=NN4CCC[C@H](C4=N3)C5=CC=CC=C5C(F)(F)F)OC
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
InChIKey: SSGLBUGNISHUAO-RDELFYGPSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gamma-secretase (GS)	TT9W8GU	APH1A_HUMAN ; APH1B_HUMAN ; PEN2_HUMAN ; NICA_HUMAN ; PSN1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Alzheimer disease

ICD Disease Classification

8A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Gamma-secretase (GS)	DTT	APH1A; APH1B; NCSTN; PSENEN; PSEN1	1.47E-02	-0.09	-0.37

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT01221259) A Randomized, Double-blind, Placebo-controlled, Sequential Ascending, Single-dose Study to Evaluate the Safety, Tolerability, Pharmacokinetics, and Pharmacodynamics of E2212 in Healthy Subjects. U.S. National Institutes of Health.
2	Development and mechanism of gamma-secretase modulators for Alzheimer's disease. Biochemistry. 2013 May 14;52(19):3197-216.