Details of the Drug

General Information of Drug (ID: DMQ1EVT)

Drug Name
1-benzene sulfonyl-cis-2,6-dimethyl piperidine
Synonyms CHEMBL575619; AC1LDWTF; 1-benzene sulfonyl-cis-2,6-dimethyl piperidine; BDBM50298422; ZINC12417747
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) 253.36
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H19NO2S
IUPAC Name
(2S,6R)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
Canonical SMILES
C[C@@H]1CCC[C@@H](N1S(=O)(=O)C2=CC=CC=C2)C
InChI
InChI=1S/C13H19NO2S/c1-11-7-6-8-12(2)14(11)17(15,16)13-9-4-3-5-10-13/h3-5,9-12H,6-8H2,1-2H3/t11-,12+
InChIKey
JINDARNDFYFWDT-TXEJJXNPSA-N
Cross-matching ID
PubChem CID
726586
TTD ID
D03KMG

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 Active site directed docking studies: synthesis and pharmacological evaluation of cis-2,6-dimethyl piperidine sulfonamides as inhibitors of acetylc... Eur J Med Chem. 2009 Oct;44(10):4057-62.