Details of the Drug

General Information of Drug (ID: DMNERM6)

Drug Name

ST-2986

Synonyms

ST-2986; CHEMBL471041; SCHEMBL3444455; BDBM50278219

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): 0

Molecular Weight (mw)

386.27

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C17H11F5N2O3
IUPAC Name: (E)-N-hydroxy-3-[4-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenyl]prop-2-enamide
Canonical SMILES: C1=CC(=CC=C1/C=C/C(=O)NO)/C=N/OCC2=C(C(=C(C(=C2F)F)F)F)F
InChI: InChI=1S/C17H11F5N2O3/c18-13-11(14(19)16(21)17(22)15(13)20)8-27-23-7-10-3-1-9(2-4-10)5-6-12(25)24-26/h1-7,26H,8H2,(H,24,25)/b6-5+,23-7+
InChIKey: ATRIOAVZXXVRHX-UDVGQSQZSA-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 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	N-Hydroxy-(4-oxime)-cinnamide: a versatile scaffold for the synthesis of novel histone deacetylase [correction of deacetilase] (HDAC) inhibitors. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2346-9.