Details of the Drug

General Information of Drug (ID: DMDCX5O)

Drug Name
N-(6-(2-chlorophenyl)-1H-indazol-3-yl)butyramide
Synonyms CHEMBL1086175; N-[6-(2-chlorophenyl)-1H-indazol-3-yl]butanamide; N-(6-(2-chlorophenyl)-1H-indazol-3-yl)butyramide; SCHEMBL6485112; WPJGFQOEGTUKTE-UHFFFAOYSA-N
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) 313.8
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H16ClN3O
IUPAC Name
N-[6-(2-chlorophenyl)-1H-indazol-3-yl]butanamide
Canonical SMILES
CCCC(=O)NC1=NNC2=C1C=CC(=C2)C3=CC=CC=C3Cl
InChI
InChI=1S/C17H16ClN3O/c1-2-5-16(22)19-17-13-9-8-11(10-15(13)20-21-17)12-6-3-4-7-14(12)18/h3-4,6-10H,2,5H2,1H3,(H2,19,20,21,22)
InChIKey
WPJGFQOEGTUKTE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10380885
TTD ID
D04ACJ

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.