Details of the Drug

General Information of Drug (ID: DMKTB5U)

Drug Name
PYRAZOLOPYRIDAZINE 1
Synonyms
PYRAZOLOPYRIDAZINE 1; 551920-54-8; GW810576X; n-(3-methoxyphenyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-2-pyrimidinamine; pyrazolo[1,5-b]pyridazine deriv. 19; AC1O6ZIQ; CHEMBL187081; BDBM8128; SCHEMBL4489357; CTK1F7320; DTXSID60424889; HMS3305F24; HMS3303K24; ZINC13582569; NCGC00242229-01; DA-42106; FT-0707969; AB01092291-01; 2-Pyrimidinamine, N-(3-methoxyphenyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-; N-(3-methoxyphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
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) 318.33
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H14N6O
IUPAC Name
N-(3-methoxyphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
Canonical SMILES
COC1=CC=CC(=C1)NC2=NC=CC(=N2)C3=C4C=CC=NN4N=C3
InChI
InChI=1S/C17H14N6O/c1-24-13-5-2-4-12(10-13)21-17-18-9-7-15(22-17)14-11-20-23-16(14)6-3-8-19-23/h2-11H,1H3,(H,18,21,22)
InChIKey
GBNWWXHUOVAUHT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6539361
ChEBI ID
CHEMBL187081
CAS Number
551920-54-8
TTD ID
D02DLC
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_HUMAN Inhibitor [1]
Cyclin-dependent kinase 4 (CDK4) TT0PG8F CDK4_HUMAN Inhibitor [1]
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 N-Phenyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amines as potent and selective inhibitors of glycogen synthase kinase 3 with good cellular effi... J Med Chem. 2004 Sep 9;47(19):4716-30.