Details of the Drug

General Information of Drug (ID: DMXO98C)

• Drug Name: 3-hydroxy-N,N,N-trimethylbenzenaminium iodide
• Synonyms: TMPH; 3-(Trimethylammonio)phenol iodide; m-(Dimethylamino)phenol methiodide; 3-Hydroxy-N,N,N-trimethylbenzenaminium iodide; 3-Oxyphenyl trimethylammonium iodide; (m-Hydroxyphenyl)trimethylammonium iodide; CHEMBL37773; AMMONIUM, (m-HYDROXYPHENYL)TRIMETHYL-, IODIDE; 2498-27-3; 3483-84-9 (Parent); 3-Hydroxyphenyltrimethylammonium Iodide; AC1L29MQ; Benzenaminium, 3-hydroxy-N,N,N-trimethyl-, iodide; KNPHMCQIKGHPRU-UHFFFAOYSA-N; m-hydroxyphenyltrimethylammonium iodide; LS-18453; (3-hydroxyphenyl)-trimethylazanium iodide

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 279.12
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 1
  Hydrogen Bond Donor Count; 1
  Hydrogen Bond Acceptor Count; 2
• Chemical Identifiers:
  Formula: C9H14INO
  IUPAC Name: (3-hydroxyphenyl)-trimethylazanium;iodide
  Canonical SMILES: C[N+](C)(C)C1=CC(=CC=C1)O.[I-]
  InChI: InChI=1S/C9H13NO.HI/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H
  InChIKey: KNPHMCQIKGHPRU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 17250
  CAS Number: 2498-27-3
  TTD ID: D03PQH

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]

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] Homo- and hetero-bivalent edrophonium-like ammonium salts as highly potent, dual binding site AChE inhibitors. Bioorg Med Chem. 2008 Aug 1;16(15):7450-6.