Details of the Drug

General Information of Drug (ID: DMYH0XQ)

Drug Name
Huprine Y
Synonyms CHEMBL140476; rac-huprine H3; BDBM10592; BDBM50200340
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 284.8
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H17ClN2
IUPAC Name
7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
Canonical SMILES
CC1=CC2CC(C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)N
InChI
InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
InChIKey
UKCBMHDZLYYTMI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10107976
TTD ID
D0A0FK

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

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 structure-activity relationship of Huprine derivatives as human acetylcholinesterase inhibitors. Bioorg Med Chem. 2009 Jul 1;17(13):4523-36.