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
Structure
3D MOL 2D MOL
#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
CHEMBL44751
CAS Number
4353-28-0
UNII
XO8API468S
DrugBank ID
DB02343
TTD ID
D02DWE
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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