PP121   

GtoPdb Ligand ID: 8013

Synonyms: PP 121 | PP-121
Compound class: Synthetic organic
Comment: PP121 is a multi-targeted kinase inhibitor, discovery of which is described in [1], where it is compound 6. It is designed to target tyrosine kinases and phosphatidylinositol-3 kinases (PI3Ks), a set of interconnected oncogenes, that are of intense interest as molecular targets in the drug discovery process.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 98.3
Molecular weight 319.15
XLogP 3.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Nc1ncnc2c1c(nn2C1CCCC1)c1cnc2c(c1)cc[nH]2
Isomeric SMILES Nc1ncnc2c1c(nn2C1CCCC1)c1cnc2c(c1)cc[nH]2
InChI InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
InChI Key NVRXTLZYXZNATH-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms
PP 121 | PP-121
Database Links
CAS Registry No. 1092788-83-4
ChEBI CHEBI:50915
ChEMBL Ligand CHEMBL1081312
DrugBank Ligand DB08052
GtoPdb PubChem SID 249565693
PubChem CID 24905142
RCSB PDB Ligand KS1, 9HE
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SynPHARM 80998 (in complex with HCK proto-oncogene, Src family tyrosine kinase)

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Tocris
PP 121
Cat. No. 3894