Details of the Drug

General Information of Drug (ID: DM7S1D5)

• Drug Name: 1,2-Di(berberine-9-O-yl)ethane dibromide
• Synonyms: CHEMBL1163560

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); 670.7
  Logarithm of the Partition Coefficient (xlogp); 7
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C40H34N2O8+2
  IUPAC Name: 17-methoxy-16-[2-[(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]ethoxy]-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)OCCOC6=C(C=CC7=CC8=[N+](CCC9=CC1=C(C=C98)OCO1)C=C76)OC
  InChI: InChI=1S/C40H34N2O8/c1-43-33-5-3-23-13-31-27-17-37-35(47-21-49-37)15-25(27)7-9-41(31)19-29(23)39(33)45-11-12-46-40-30-20-42-10-8-26-16-36-38(50-22-48-36)18-28(26)32(42)14-24(30)4-6-34(40)44-2/h3-6,13-20H,7-12,21-22H2,1-2H3/q+2
  InChIKey: KHTZNQPZFCEMGU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46906937
  TTD ID: D0K2FQ

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.