Details of the Drug

General Information of Drug (ID: DM38TLN)

• Drug Name: XANTHOSTIGMINE
• Synonyms: Xanthostigmine; CHEMBL340427; aminoalkoxyheteroaryl deriv. 8; BDBM10692; 3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate

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); 446.5
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C26H26N2O5
  IUPAC Name: [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate
  Canonical SMILES: CNC(=O)OC1=CC=CC(=C1)CN(C)CCCOC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4O3
  InChI: InChI=1S/C26H26N2O5/c1-27-26(30)32-20-8-5-7-18(15-20)17-28(2)13-6-14-31-19-11-12-22-24(16-19)33-23-10-4-3-9-21(23)25(22)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,27,30)
  InChIKey: DNSUFPJFKSCBRT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10765787
  TTD ID: D0X4HG

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] Acetylcholinesterase inhibitors: synthesis and structure-activity relationships of omega-[N-methyl-N-(3-alkylcarbamoyloxyphenyl)- methyl]aminoalkox... J Med Chem. 1998 Oct 8;41(21):3976-86.