Details of the Drug

General Information of Drug (ID: DMSAD87)

Drug Name

N-(4-amino-6-butoxy-5-cyanopyridin-2-yl)acetamide

Synonyms

N-(4-amino-6-butoxy-5-cyanopyridin-2-yl)acetamide; CHEMBL378980; SCHEMBL1145050; BDBM15960; Aminopyridine-Based Inhibitor 19d

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): 0

Molecular Weight (mw)

248.28

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C12H16N4O2
IUPAC Name: N-(4-amino-6-butoxy-5-cyanopyridin-2-yl)acetamide
Canonical SMILES: CCCCOC1=C(C(=CC(=N1)NC(=O)C)N)C#N
InChI: InChI=1S/C12H16N4O2/c1-3-4-5-18-12-9(7-13)10(14)6-11(16-12)15-8(2)17/h6H,3-5H2,1-2H3,(H3,14,15,16,17)
InChIKey: BOEQDOKWKLSDFP-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
JNK2 messenger RNA (JNK2 mRNA)	TT3IVG2	MK09_HUMAN	Inhibitor	[1]
Stress-activated protein kinase JNK1 (JNK1)	TT0K6EO	MK08_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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
Stress-activated protein kinase JNK1 (JNK1)	DTT	MAPK8	1.48E-07	1.2	2.27

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Aminopyridine-based c-Jun N-terminal kinase inhibitors with cellular activity and minimal cross-kinase activity. J Med Chem. 2006 Jun 15;49(12):3563-80.