Details of the Drug

General Information of Drug (ID: DMSV6K5)

Drug Name
3,4,5,6-Tetrachloro-[1,2]benzoquinone
Synonyms
o-Chloranil; 2435-53-2; Tetrachloro-O-benzoquinone; 3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dione; 3,4,5,6-Tetrachloro-1,2-benzoquinone; Tetrachloro-o-quinone; 2-Chloranil; Tetrachloro-1,2-benzoquinone; o-Chloroanil; Isochloranil; 3,5-Cyclohexadiene-1,2-dione, 3,4,5,6-tetrachloro-; ortho-Chloranil; UNII-QN2NZL16NG; 3,4,5,6-Tetrachloro-o-benzoquinone; QN2NZL16NG; NSC 403503; o-Benzoquinone, 3,4,5,6-tetrachloro-; 3,4,5,6-Tetrachloro-3,5-cyclohexadiene-1,2-dione; MLS003171542; VRGCYEIGVVTZCC-UHFFFAOYSA-N
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): 0 Molecular Weight (mw) 245.9
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C6Cl4O2
IUPAC Name
3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dione
Canonical SMILES
C1(=C(C(=O)C(=O)C(=C1Cl)Cl)Cl)Cl
InChI
InChI=1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKey
VRGCYEIGVVTZCC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73252
CAS Number
2435-53-2
TTD ID
D0N0HK

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]
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]
Liver carboxylesterase (CES1) TTMF541 EST1_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 Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases. J Med Chem. 2005 Apr 21;48(8):2906-15.