Details of the Drug

General Information of Drug (ID: DM3BQO0)

Drug Name
3-(2-N-Piperidyl-acetamino)-rutaecarpine
Synonyms CHEMBL1097952; 3-(2-N-Piperidyl-acetamino)-rutaecarpine
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) 427.5
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H25N5O2
IUPAC Name
N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-2-piperidin-1-ylacetamide
Canonical SMILES
C1CCN(CC1)CC(=O)NC2=CC3=C(C=C2)N=C4C5=C(CCN4C3=O)C6=CC=CC=C6N5
InChI
InChI=1S/C25H25N5O2/c31-22(15-29-11-4-1-5-12-29)26-16-8-9-21-19(14-16)25(32)30-13-10-18-17-6-2-3-7-20(17)27-23(18)24(30)28-21/h2-3,6-9,14,27H,1,4-5,10-13,15H2,(H,26,31)
InChIKey
QCNQXHWYZYJQDL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44624061
TTD ID
D0E0ZV

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 Synthesis and evaluation of novel rutaecarpine derivatives and related alkaloids derivatives as selective acetylcholinesterase inhibitors. Eur J Med Chem. 2010 Apr;45(4):1415-23.