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
PubChem CID
24801487
TTD ID
D0M7AU

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) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.