Details of the Drug

General Information of Drug (ID: DM5LSY9)

Drug Name
(E)-8-Biphenyl-4-yl-1-oxazol-2-yl-oct-7-en-1-one
Synonyms CHEMBL126465; SCHEMBL7368197; SCHEMBL7368201
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) 345.4
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C23H23NO2
IUPAC Name
(E)-1-(1,3-oxazol-2-yl)-8-(4-phenylphenyl)oct-7-en-1-one
Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)/C=C/CCCCCC(=O)C3=NC=CO3
InChI
InChI=1S/C23H23NO2/c25-22(23-24-17-18-26-23)12-8-3-1-2-5-9-19-13-15-21(16-14-19)20-10-6-4-7-11-20/h4-7,9-11,13-18H,1-3,8,12H2/b9-5+
InChIKey
AHIZRRNUFLYTPT-WEVVVXLNSA-N
Cross-matching ID
PubChem CID
44350655
ChEBI ID
CHEMBL126465
TTD ID
D0KE3I
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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.