compound 30 [PMID: 23414845]   Click here for help

GtoPdb Ligand ID: 7864

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 30 [7] is a selective inhibitor of the tyrosine kinase PTK2 (aka FAK). It is a type III inhibitor, meaning that it binds to an allosteric site, not to the ATP active site of the kinase.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 75.61
Molecular weight 410.18
XLogP 5.15
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cn1ncc2c1c1cc(NCc3ccc(cc3)C(C)(C)C)ccc1N(S2(=O)=O)C
Isomeric SMILES Cn1ncc2c1c1cc(NCc3ccc(cc3)C(C)(C)C)ccc1N(S2(=O)=O)C
InChI InChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3
InChI Key AVFJKWOKOZKXRX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,3-c][2,1]benzothiazin-8-amine
Database Links Click here for help
ChEMBL Ligand CHEMBL2333444
GtoPdb PubChem SID 223366194
PubChem CID 70698427
RCSB PDB Ligand 1BR
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