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]
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
ChEBI ID
CHEMBL1086780
TTD ID
D04VBD
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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 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
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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.