Details of the Drug

General Information of Drug (ID: DM5WUK9)

Drug Name
Icopezil maleate
Indication
Disease Entry ICD 11 Status REF
Cognitive impairment 6D71 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 491.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 7
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 8
Chemical Identifiers
Formula
C27H29N3O6
IUPAC Name
3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid
Canonical SMILES
C1CN(CCC1CCC2=NOC3=C2C=C4CC(=O)NC4=C3)CC5=CC=CC=C5.C(=C\\C(=O)O)\\C(=O)O
InChI
InChI=1S/C23H25N3O2.C4H4O4/c27-23-13-18-12-19-20(25-28-22(19)14-21(18)24-23)7-6-16-8-10-26(11-9-16)15-17-4-2-1-3-5-17;5-3(6)1-2-4(7)8/h1-5,12,14,16H,6-11,13,15H2,(H,24,27);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
CTYSKGVFLJLGGX-BTJKTKAUSA-N
Cross-matching ID
PubChem CID
135462830
CAS Number
145815-98-1
TTD ID
D0B2BQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cognitive impairment
ICD Disease Classification 6D71
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006556)
2 A docking score function for estimating ligand-protein interactions: application to acetylcholinesterase inhibition. J Med Chem. 2004 Oct 21;47(22):5492-500.