Details of the Drug

General Information of Drug (ID: DMJPL7E)

Drug Name

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

Synonyms

CHEMBL1086780; N-[6-bromo-1H-indazol-3-yl]butanamide; 599191-53-4; N-(6-bromo-1H-indazol-3-yl)butyramide; butanamide,n-(6-bromo-1h-indazol-3-yl)-; SCHEMBL6490286; QQVNXRROZHWJNS-UHFFFAOYSA-N; ZINC38816494; BDBM50313708

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)

282.14

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C11H12BrN3O
IUPAC Name: N-(6-bromo-1H-indazol-3-yl)butanamide
Canonical SMILES: CCCC(=O)NC1=NNC2=C1C=CC(=C2)Br
InChI: InChI=1S/C11H12BrN3O/c1-2-3-10(16)13-11-8-5-4-7(12)6-9(8)14-15-11/h4-6H,2-3H2,1H3,(H2,13,14,15,16)
InChIKey: QQVNXRROZHWJNS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10423871
TTD ID: D04VBD

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)

MIA Detail

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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)

MEA Detail

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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.