Details of the Drug

General Information of Drug (ID: DM3FOKL)

Drug Name

N-(6-(pyridin-3-yl)-1H-indazol-3-yl)butyramide

Synonyms

CHEMBL1085918; N-(6-(pyridin-3-yl)-1H-indazol-3-yl)butyramide; SCHEMBL6489919; CZTAWAQITKVBNQ-UHFFFAOYSA-N; BDBM50313686

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)

280.32

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H16N4O
IUPAC Name: N-(6-pyridin-3-yl-1H-indazol-3-yl)butanamide
Canonical SMILES: CCCC(=O)NC1=NNC2=C1C=CC(=C2)C3=CN=CC=C3
InChI: InChI=1S/C16H16N4O/c1-2-4-15(21)18-16-13-7-6-11(9-14(13)19-20-16)12-5-3-8-17-10-12/h3,5-10H,2,4H2,1H3,(H2,18,19,20,21)
InChIKey: CZTAWAQITKVBNQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycogen synthase kinase-3 beta (GSK-3B)	TTRSMW9	GSK3B_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
Glycogen synthase kinase-3 beta (GSK-3B)	DTT	GSK3B	1.26E-01	-0.23	-0.77

Molecular Expression Atlas (MEA)

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References

1	Design of potent and selective GSK3beta inhibitors with acceptable safety profile and pharmacokinetics. Bioorg Med Chem Lett. 2010 Apr 1;20(7):2344-9.