Details of the Drug

General Information of Drug (ID: DMBW6GA)

• Drug Name: 2-Propyl-beta-carboline-2-ium iodide
• Synonyms: CHEMBL1088723

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 211.28
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 0
• Chemical Identifiers:
  Formula: C14H15N2+
  IUPAC Name: 2-propyl-9H-pyrido[3,4-b]indol-2-ium
  Canonical SMILES: CCC[N+]1=CC2=C(C=C1)C3=CC=CC=C3N2
  InChI: InChI=1S/C14H14N2/c1-2-8-16-9-7-12-11-5-3-4-6-13(11)15-14(12)10-16/h3-7,9-10H,2,8H2,1H3/p+1
  InChIKey: SFUAYJFEBSOZSQ-UHFFFAOYSA-O
• Cross-matching ID:
  PubChem CID: 44725473
  TTD ID: D02AFZ

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]
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]

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

References

• [1] Bivalent beta-carbolines as potential multitarget anti-Alzheimer agents. J Med Chem. 2010 May 13;53(9):3611-7.