Details of the Drug

General Information of Drug (ID: DMH27E0)

Drug Name
3-(4-Phenylpiperazin-1-carbonyl)coumarin
Synonyms
CHEMBL486460; 3-(4-phenylpiperazine-1-carbonyl)-2H-chromen-2-one; 420099-59-8; 3-(4-Phenylpiperazin-1-carbonyl)coumarin; AC1LEC4F; CBMicro_029395; Oprea1_062891; ZINC99797; PEIQALYIIRRQAZ-UHFFFAOYSA-N; MolPort-000-467-605; STK414837; BDBM50244417; AKOS001407600; MCULE-7805538534; NCGC00306822-01; BIM-0029313.P001; ST4080681; AB00094693-01; 3-[(4-phenylpiperazinyl)carbonyl]chromen-2-one; AB00094693-02; 3-(4-phenylpiperazine-1-carbonyl)chromen-2-one; SR-01000218055; Chromen-2-one, 3-(4-phenylpiperazine-1-carbonyl)-
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) 334.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H18N2O3
IUPAC Name
3-(4-phenylpiperazine-1-carbonyl)chromen-2-one
Canonical SMILES
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4OC3=O
InChI
InChI=1S/C20H18N2O3/c23-19(17-14-15-6-4-5-9-18(15)25-20(17)24)22-12-10-21(11-13-22)16-7-2-1-3-8-16/h1-9,14H,10-13H2
InChIKey
PEIQALYIIRRQAZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
709819
TTD ID
D0S7HC

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.