Details of the Drug

General Information of Drug (ID: DMVBCID)

Drug Name
9,9,9-Trifluoro-8-oxo-nonanoic acid phenylamide
Synonyms 9,9,9-Trifluoro-8-Oxo-N-Phenylnonanamide; CHEMBL113537; 9,9,9-Trifluoro-8-oxo-nonanoic acid phenylamide; 2gh6; SCHEMBL2702892; KRCXZGYVOZSCSF-UHFFFAOYSA-N; BDBM50121062; DB07553
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) 301.3
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H18F3NO2
IUPAC Name
9,9,9-trifluoro-8-oxo-N-phenylnonanamide
Canonical SMILES
C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)C(F)(F)F
InChI
InChI=1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)
InChIKey
KRCXZGYVOZSCSF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9882812
DrugBank ID
DB07553
TTD ID
D00KFF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase (HDAC) TTBH0VX NOUNIPROTAC Inhibitor [1]
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [2]
Histone deacetylase 10 (HDAC10) TTYHPU6 HDA10_HUMAN Inhibitor [1]
Histone deacetylase 2 (HDAC2) TTSHTOI HDAC2_HUMAN Inhibitor [2]
Histone deacetylase 4 (HDAC4) TTTQGH8 HDAC4_HUMAN Inhibitor [1]
Histone deacetylase 6 (HDAC6) TT5ZKDI HDAC6_HUMAN Inhibitor [1]
Histone deacetylase 8 (HDAC8) TTT6LFV HDAC8_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 Histone deacetylase inhibitors. J Med Chem. 2003 Nov 20;46(24):5097-116.
2 Trifluoromethyl ketones as inhibitors of histone deacetylase. Bioorg Med Chem Lett. 2002 Dec 2;12(23):3443-7.