Details of the Drug

General Information of Drug (ID: DM9Z6VP)

Drug Name
N-isobutylnorlitebamine
Synonyms N-isobutylnorlitebamine; CHEMBL517486; BDBM50250443
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) 381.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H27NO4
IUPAC Name
9,11-dimethoxy-2-(2-methylpropyl)-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol
Canonical SMILES
CC(C)CN1CCC2=C3C=CC4=CC(=C(C=C4C3=C(C(=C2C1)O)OC)OC)O
InChI
InChI=1S/C23H27NO4/c1-13(2)11-24-8-7-15-16-6-5-14-9-19(25)20(27-3)10-17(14)21(16)23(28-4)22(26)18(15)12-24/h5-6,9-10,13,25-26H,7-8,11-12H2,1-4H3
InChIKey
WKTMDLQZTZEUIG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10643561
TTD ID
D0O9OW

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 Litebamine N-homologues: preparation and anti-acetylcholinesterase activity. J Nat Prod. 1998 Jan;61(1):46-50.