Details of the Drug

General Information of Drug (ID: DMUIVCX)

Drug Name
LIPOCRINE
Synonyms CHEMBL194823; LIPOCRINE; Rac-Lipocrine; tacrine-lipoic acid hybrid 7; SCHEMBL14341601; BDBM10512
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): 1 Molecular Weight (mw) 478.1
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H32ClN3OS2
IUPAC Name
N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-(dithiolan-3-yl)pentanamide
Canonical SMILES
C1CCC2=NC3=C(C=CC(=C3)Cl)C(=C2C1)NCCCNC(=O)CCCCC4CCSS4
InChI
InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
InChIKey
QVGXTQPZHCDXRZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11375002
TTD ID
D0F5EJ

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]
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.