Details of the Drug

General Information of Drug (ID: DMAT7VN)

Drug Name
3-(4-Benzoylpiperazine-1-carbonyl)coumarin
Synonyms
CHEMBL453852; 3-(4-Benzoyl-piperazine-1-carbonyl)-chromen-2-one; 3-(4-Benzoylpiperazine-1-carbonyl)coumarin; Oprea1_255077; Oprea1_655896; MLS001221424; MolPort-000-517-247; ZINC887160; HMS2917O18; HMS1690L15; BDBM50244614; AKOS000599038; MCULE-2543571988; SMR000611504; BAS 02911887; ST50014713; 3-{[4-(phenylcarbonyl)piperazinyl]carbonyl}chromen-2-one
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 (mw) 362.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H18N2O4
IUPAC Name
3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one
Canonical SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4OC3=O
InChI
InChI=1S/C21H18N2O4/c24-19(15-6-2-1-3-7-15)22-10-12-23(13-11-22)20(25)17-14-16-8-4-5-9-18(16)27-21(17)26/h1-9,14H,10-13H2
InChIKey
YBJQFYCTDMHHMH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1143426
TTD ID
D0V7EA

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]
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 Design, synthesis, and acetylcholinesterase inhibitory activity of novel coumarin analogues. Bioorg Med Chem. 2008 Sep 1;16(17):8011-21.