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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL127351
TTD ID
D0B2ZJ
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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]
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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 Heterocyclic ketones as inhibitors of histone deacetylase. Bioorg Med Chem Lett. 2003 Nov 17;13(22):3909-13.