Details of the Drug

General Information of Drug (ID: DMQBF7J)

Drug Name
2-Methyl-beta-carboline-2-ium iodide
Synonyms 2-methylnorharmane iodide; CHEMBL455600; MolPort-001-815-824; AKOS024332881
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) 183.23
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 0
Chemical Identifiers
Formula
C12H11N2+
IUPAC Name
2-methyl-9H-pyrido[3,4-b]indol-2-ium
Canonical SMILES
C[N+]1=CC2=C(C=C1)C3=CC=CC=C3N2
InChI
InChI=1S/C12H10N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-8H,1H3/p+1
InChIKey
UDHBHTHWWOQPBW-UHFFFAOYSA-O
Cross-matching ID
PubChem CID
3036890
CAS Number
17994-14-8
TTD ID
D05XPL

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Amine oxidase B (MAOB) OTTDFM1O AOFB_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Bivalent beta-carbolines as potential multitarget anti-Alzheimer agents. J Med Chem. 2010 May 13;53(9):3611-7.
2 Inhibition of the bioactivation of the neurotoxin MPTP by antioxidants, redox agents and monoamine oxidase inhibitors. Food Chem Toxicol. 2011 Aug;49(8):1773-81.