Details of the Drug

General Information of Drug (ID: DMH3SDO)

Drug Name
8-(Biphenyl-3-yloxy)-1,1,1-trifluoro-octan-2-one
Synonyms CHEMBL116023; SCHEMBL7368359; BDBM50218558
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) 350.4
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H21F3O2
IUPAC Name
1,1,1-trifluoro-8-(3-phenylphenoxy)octan-2-one
Canonical SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)OCCCCCCC(=O)C(F)(F)F
InChI
InChI=1S/C20H21F3O2/c21-20(22,23)19(24)13-6-1-2-7-14-25-18-12-8-11-17(15-18)16-9-4-3-5-10-16/h3-5,8-12,15H,1-2,6-7,13-14H2
InChIKey
OFSLRFDWUPANFG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44343094
TTD ID
D0NL6C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [1]
Histone deacetylase 2 (HDAC2) TTSHTOI HDAC2_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
Histone deacetylase 1 (HDAC1) DTT HDAC1 6.27E-01 0.11 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trifluoromethyl ketones as inhibitors of histone deacetylase. Bioorg Med Chem Lett. 2002 Dec 2;12(23):3443-7.