Details of the Drug

General Information of Drug (ID: DMLCGSY)

• Drug Name: 7-(Biphenyl-3-yloxy)-1-oxazol-2-yl-heptan-1-one
• Synonyms: CHEMBL127351; SCHEMBL7365180; HWZHDGRMABBYOV-UHFFFAOYSA-N; BDBM50222367; 7-((1,1'-biphenyl)-3-yloxy)-1-(1 ,3-oxazol-2-yl)-1-heptanone

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); 349.4
  Logarithm of the Partition Coefficient (xlogp); 5.2
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C22H23NO3
  IUPAC Name: 1-(1,3-oxazol-2-yl)-7-(3-phenylphenoxy)heptan-1-one
  Canonical SMILES: C1=CC=C(C=C1)C2=CC(=CC=C2)OCCCCCCC(=O)C3=NC=CO3
  InChI: InChI=1S/C22H23NO3/c24-21(22-23-14-16-26-22)13-6-1-2-7-15-25-20-12-8-11-19(17-20)18-9-4-3-5-10-18/h3-5,8-12,14,16-17H,1-2,6-7,13,15H2
  InChIKey: HWZHDGRMABBYOV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44350718
  TTD ID: D0B2ZJ

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	[1]
Histone deacetylase 10 (HDAC10)	TTYHPU6	HDA10_HUMAN	Inhibitor	[1]
Histone deacetylase 2 (HDAC2)	TTSHTOI	HDAC2_HUMAN	Inhibitor	[1]
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.