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
Structure
3D MOL 2D MOL
#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 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.