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]
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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

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 Interaction Atlas (MIA)

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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)

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References

1	Heterocyclic ketones as inhibitors of histone deacetylase. Bioorg Med Chem Lett. 2003 Nov 17;13(22):3909-13.