PP1 analog II   

GtoPdb Ligand ID: 6028

Synonyms: 1-naphthyl PP1 | AC1NP9I6 | mutant kinases inhibitor II | NM-PP1
Compound class: Synthetic organic
Comment: This compound is a potent inhibitor of several mutant kinase enzymes [3]. Also inhibits Src family kinases and c-Abl.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 69.62
Molecular weight 331.18
XLogP 4.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Nc1ncnc2c1c(Cc1cccc3c1cccc3)nn2C(C)(C)C
Isomeric SMILES Nc1ncnc2c1c(Cc1cccc3c1cccc3)nn2C(C)(C)C
InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
InChI Key GDQXJQSQYMMKRA-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms
1-naphthyl PP1 | AC1NP9I6 | mutant kinases inhibitor II | NM-PP1
Database Links
CAS Registry No. 221244-14-0
ChEBI CHEBI:52309
ChEMBL Ligand CHEMBL573578
GtoPdb PubChem SID 178102650
PubChem CID 5154691
RCSB PDB Ligand 0JN
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