Il-94   Click here for help

GtoPdb Ligand ID: 8132

Compound class: Synthetic organic
Comment: Il-94 is a PAK1 (p21 protein (Cdc42/Rac)-activated kinase 1) inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 107.64
Molecular weight 422.2
XLogP 3.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCCN(c1nccc(n1)Nc1n[nH]c(c1)C1CC1)Cc1cc(F)cc2c1cn[nH]2
Isomeric SMILES COCCN(c1nccc(n1)Nc1n[nH]c(c1)C1CC1)Cc1cc(F)cc2c1cn[nH]2
InChI InChI=1S/C21H23FN8O/c1-31-7-6-30(12-14-8-15(22)9-18-16(14)11-24-27-18)21-23-5-4-19(26-21)25-20-10-17(28-29-20)13-2-3-13/h4-5,8-11,13H,2-3,6-7,12H2,1H3,(H,24,27)(H2,23,25,26,28,29)
InChI Key FTGUWURNNBVUBC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(6-fluoro-1H-indazol-4-yl)methyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
Database Links Click here for help
ChEMBL Ligand CHEMBL2386715
GtoPdb PubChem SID 249565812
PubChem CID 73348907
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