Details of the Drug

General Information of Drug (ID: DMDAN0K)

Drug Name

N-methyl-Pip-F-homoF-vinyl sulfonyl phenyl (N-methyl-Pip-F-hF-VS phi)

Synonyms

Donepezil Fumarate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

493.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

8

Chemical Identifiers

Formula: C28H31NO7-2
IUPAC Name: 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;(E)-but-2-enedioate
Canonical SMILES: COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.C(=C/C(=O)[O-])\\C(=O)[O-]
InChI: InChI=1S/C24H29NO3.C4H4O4/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;5-3(6)1-2-4(7)8/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+
InChIKey: APUVNJQYQMJLQQ-WLHGVMLRSA-L

Cross-matching ID

Drug ADMET Endpoint Profile (DAE)^NEW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 7 receptor (HTR7)	TTO9X1H	5HT7R_HUMAN	Antagonist	[1]
Cysteine protease (CYP)	TT2SUAQ	NOUNIPROTAC	Inhibitor	[2]

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 7 receptor (HTR7)	DTT	HTR7	9.79E-01	-0.08	-0.32

Molecular Expression Atlas (MEA)

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References

1	5-HT7 receptors. Curr Drug Targets CNS Neurol Disord. 2004 Feb;3(1):81-90.
2	A cysteine protease inhibitor cures Chagas' disease in an immunodeficient-mouse model of infection. Antimicrob Agents Chemother. 2007 Nov;51(11):3932-9.