Details of the Drug

General Information of Drug (ID: DMIN128)

Drug Name

N-(6-chloro-5-p-tolyl-1H-indazol-3-yl)butyramide

Synonyms

CHEMBL1097694; N-(6-chloro-5-p-tolyl-1H-indazol-3-yl)butyramide; SCHEMBL1461361; REESNWQQNIKZJK-UHFFFAOYSA-N; BDBM50313666

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)

327.8

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H18ClN3O
IUPAC Name: N-[6-chloro-5-(4-methylphenyl)-1H-indazol-3-yl]butanamide
Canonical SMILES: CCCC(=O)NC1=NNC2=CC(=C(C=C21)C3=CC=C(C=C3)C)Cl
InChI: InChI=1S/C18H18ClN3O/c1-3-4-17(23)20-18-14-9-13(12-7-5-11(2)6-8-12)15(19)10-16(14)21-22-18/h5-10H,3-4H2,1-2H3,(H2,20,21,22,23)
InChIKey: REESNWQQNIKZJK-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.