Details of the Drug

General Information of Drug (ID: DMAEWHB)

• Drug Name: 1-Deoxy-1-Thio-Heptaethylene Glycol
• Synonyms: 1-DEOXY-1-THIO-HEPTAETHYLENE GLYCOL; PE7; 20-sulfanyl-3,6,9,12,15,18-hexaoxaicosan-1-ol; AC1L9JR2; MolPort-006-168-364; ZINC5828797; DB02404; 3,6,9,12,15,18-Hexaoxa-20-mercaptoicosane-1-ol

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 342.45
  Logarithm of the Partition Coefficient (xlogp); -1.1
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C14H30O7S
  IUPAC Name: 2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
  Canonical SMILES: C(COCCOCCOCCOCCOCCOCCS)O
  InChI: InChI=1S/C14H30O7S/c15-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-13-14-22/h15,22H,1-14H2
  InChIKey: ACMBXVJDKVNCGH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 446506
  DrugBank ID: DB02404
  TTD ID: D04OUJ

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] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.