Details of the Drug

General Information of Drug (ID: DMJV3UO)

Drug Name
N-(6-chloro-5-phenyl-1H-indazol-3-yl)butyramide
Synonyms
CHEMBL1095040; N-(6-chloro-5-phenyl-1H-indazol-3-yl)butanamide; 3lfs; N-(6-chloro-5-phenyl-1H-indazol-3-yl)butyramide; SCHEMBL1461347; WGVVIVGNBSSANI-UHFFFAOYSA-N; BDBM50313661; N-(5-phenyl-6-chloro-1H-indazol-3-yl)butanamide
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-chloro-5-phenyl-1H-indazol-3-yl)butanamide
Canonical SMILES
CCCC(=O)NC1=NNC2=CC(=C(C=C21)C3=CC=CC=C3)Cl
InChI
InChI=1S/C17H16ClN3O/c1-2-6-16(22)19-17-13-9-12(11-7-4-3-5-8-11)14(18)10-15(13)20-21-17/h3-5,7-10H,2,6H2,1H3,(H2,19,20,21,22)
InChIKey
WGVVIVGNBSSANI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
22319604
TTD ID
D0YM4A

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 Design of potent and selective GSK3beta inhibitors with acceptable safety profile and pharmacokinetics. Bioorg Med Chem Lett. 2010 Apr 1;20(7):2344-9.