Details of the Drug

General Information of Drug (ID: DMJBAEP)

Drug Name
DEMETHYLDEBROMOFLUSTRAMINE B
Synonyms demethyldebromoflustramine B; CHEMBL446242
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): 1 Molecular Weight (mw) 296.4
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H28N2
IUPAC Name
4,8b-bis(3-methylbut-2-enyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole
Canonical SMILES
CC(=CCC12CCNC1N(C3=CC=CC=C23)CC=C(C)C)C
InChI
InChI=1S/C20H28N2/c1-15(2)9-11-20-12-13-21-19(20)22(14-10-16(3)4)18-8-6-5-7-17(18)20/h5-10,19,21H,11-14H2,1-4H3
InChIKey
TWRZIFGLJFJQJK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11173982
TTD ID
D04ZWS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and biological evaluation of (-)- and (+)-debromoflustramine B and its analogues as selective butyrylcholinesterase inhibitors. J Med Chem. 2008 Sep 11;51(17):5271-84.