Details of the Drug

General Information of Drug (ID: DMFYG79)

Drug Name

N-(2-amino-5-(thiophen-2-yl)phenyl)nicotinamide

Synonyms

CHEMBL256440; N-(2-amino-5-(thiophen-2-yl)phenyl)nicotinamide; SCHEMBL1066609

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)

295.4

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H13N3OS
IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)pyridine-3-carboxamide
Canonical SMILES: C1=CC(=CN=C1)C(=O)NC2=C(C=CC(=C2)C3=CC=CS3)N
InChI: InChI=1S/C16H13N3OS/c17-13-6-5-11(15-4-2-8-21-15)9-14(13)19-16(20)12-3-1-7-18-10-12/h1-10H,17H2,(H,19,20)
InChIKey: VHWNADCYYRKHOX-UHFFFAOYSA-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 2 (HDAC2)	TTSHTOI	HDAC2_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	Bioorg Med Chem Lett. 2008 Dec 1;18(23):6104-9. Epub 2008 Oct 14.SAR profiles of spirocyclic nicotinamide derived selective HDAC1/HDAC2 inhibitors (SHI-1:2).