Details of the Drug

General Information of Drug (ID: DM23XGW)

• Drug Name: 8-(Biphenyl-4-yloxy)-1,1,1-trifluoro-octan-2-one
• Synonyms: CHEMBL112148; SCHEMBL7364383; BDBM50218532

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #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-(4-phenylphenoxy)octan-2-one
  Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)OCCCCCCC(=O)C(F)(F)F
  InChI: InChI=1S/C20H21F3O2/c21-20(22,23)19(24)10-6-1-2-7-15-25-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h3-5,8-9,11-14H,1-2,6-7,10,15H2
  InChIKey: LRVOZKXSFOOZRP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44341053
  TTD ID: D0AX7B

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 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

References

• [1] Heterocyclic ketones as inhibitors of histone deacetylase. Bioorg Med Chem Lett. 2003 Nov 17;13(22):3909-13.
• [2] Trifluoromethyl ketones as inhibitors of histone deacetylase. Bioorg Med Chem Lett. 2002 Dec 2;12(23):3443-7.