Details of the Drug

General Information of Drug (ID: DM9S30P)

Drug Name
MEMOQUIN
Synonyms MEMOQUIN; 616885-87-1; SCHEMBL4365745; ZINC101086292
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): 3 Molecular Weight (mw) 632.9
Logarithm of the Partition Coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 24
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C38H56N4O4
IUPAC Name
2,5-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
Canonical SMILES
CCN(CCCCCCNC1=CC(=O)C(=CC1=O)NCCCCCCN(CC)CC2=CC=CC=C2OC)CC3=CC=CC=C3OC
InChI
InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-22,27-28,39-40H,5-10,15-18,23-26,29-30H2,1-4H3
InChIKey
VPXVPJQOPRBXPO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9917279
TTD ID
D01KVT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Acetylcholinesterase (ACHE) OT2H8HG6 ACES_HUMAN Gene/Protein Processing [2]
Beta-secretase 1 (BACE1) OTCA7B6A BACE1_HUMAN Gene/Protein Processing [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
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Toward a rational design of multitarget-directed antioxidants: merging memoquin and lipoic acid molecular frameworks. J Med Chem. 2009 Dec 10;52(23):7883-6.
2 Synthesis of monomeric derivatives to probe memoquin's bivalent interactions. J Med Chem. 2011 Dec 22;54(24):8299-304.