Details of the Drug

General Information of Drug (ID: DMY8IOP)

• Drug Name: 3,6,9,12,15-Pentaoxaheptadecane
• Synonyms: 3,6,9,12,15-Pentaoxaheptadecane; Diethoxytetraethylene glycol; Tetraethylene glycol diethyl ether; 4353-28-0; Glycol, diethoxytetraethylene; Ether, bis(2-(2-ethoxyethoxy)ethyl); Diethylether tetraethylenglykolu; EINECS 224-423-7; Diethylether tetraethylenglykolu [Czech]; BRN 1767873; bis(2-(2-ethoxyethoxy)ethyl) ether; P3G; 1-ethoxy-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethane; AC1Q58NT; AC1L2UE6; SCHEMBL216926; tetraethyleneglycol diethyl ether; DTXSID0052099; CTK3I9254; CHEBI:44751; HYDWALOBQJFOMS-UHFFFAOYSA-N; ZINC5650744

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); 250.33
  Logarithm of the Partition Coefficient (xlogp); 0.1
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C12H26O5
  IUPAC Name: 1-ethoxy-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethane
  Canonical SMILES: CCOCCOCCOCCOCCOCC
  InChI: InChI=1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3
  InChIKey: HYDWALOBQJFOMS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 78057
  ChEBI ID: CHEBI:44751
  CAS Number: 4353-28-0
  DrugBank ID: DB02343
  TTD ID: D02DWE

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]
Kynureninase (KYNU)	TTWQM3J	KYNU_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.