Details of the Drug

General Information of Drug (ID: DMNRSYP)

Drug Name

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

Synonyms

CHEMBL1083208; N-(6-(thiophen-3-yl)-1H-indazol-3-yl)butyramide; SCHEMBL1462380; KEXXQGBZRBKVRC-UHFFFAOYSA-N; BDBM50313653

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)

285.4

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H15N3OS
IUPAC Name: N-(6-thiophen-3-yl-1H-indazol-3-yl)butanamide
Canonical SMILES: CCCC(=O)NC1=NNC2=C1C=CC(=C2)C3=CSC=C3
InChI: InChI=1S/C15H15N3OS/c1-2-3-14(19)16-15-12-5-4-10(8-13(12)17-18-15)11-6-7-20-9-11/h4-9H,2-3H2,1H3,(H2,16,17,18,19)
InChIKey: KEXXQGBZRBKVRC-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	Rational design of potent GSK3beta inhibitors with selectivity for Cdk1 and Cdk2. Bioorg Med Chem Lett. 2010 Mar 15;20(6):1985-9.