Details of the Drug

General Information of Drug (ID: DM87MWN)

• Drug Name: 1,4-Di(berberine-9-O-yl)ethane dibromide
• Synonyms: CHEMBL1165194

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 698.8
  Logarithm of the Partition Coefficient (xlogp); 7.7
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C42H38N2O8+2
  IUPAC Name: 17-methoxy-16-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]butoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
  Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OCCCCOC6=C(C=CC7=CC8=[N+](CCC9=CC1=C(C=C98)OCO1)C=C76)OC
  InChI: InChI=1S/C42H38N2O8/c1-45-35-7-5-25-15-33-29-19-39-37(49-23-51-39)17-27(29)9-11-43(33)21-31(25)41(35)47-13-3-4-14-48-42-32-22-44-12-10-28-18-38-40(52-24-50-38)20-30(28)34(44)16-26(32)6-8-36(42)46-2/h5-8,15-22H,3-4,9-14,23-24H2,1-2H3/q+2
  InChIKey: SJALLAIALHPUMH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44400818
  TTD ID: D00FPI

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] Synthesis and biological evaluation of a new series of berberine derivatives as dual inhibitors of acetylcholinesterase and butyrylcholinesterase. Bioorg Med Chem. 2010 Jun 15;18(12):4475-84.