SI306   Click here for help

GtoPdb Ligand ID: 10708

Compound class: Synthetic organic
Comment: SI306 is a Src kinase inhibitor that was developed for activity against glioblastoma multiforme (GBM) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 93.4
Molecular weight 572.08
XLogP 5.49
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Brc1cccc(c1)Nc1nc(SCCN2CCOCC2)nc2c1cnn2CC(c1ccccc1)Cl
Isomeric SMILES Brc1cccc(c1)Nc1nc(SCCN2CCOCC2)nc2c1cnn2CC(c1ccccc1)Cl
InChI InChI=1S/C25H26BrClN6OS/c26-19-7-4-8-20(15-19)29-23-21-16-28-33(17-22(27)18-5-2-1-3-6-18)24(21)31-25(30-23)35-14-11-32-9-12-34-13-10-32/h1-8,15-16,22H,9-14,17H2,(H,29,30,31)
InChI Key TWWILBWAYDXBCM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine
Database Links Click here for help
BindingDB Ligand 50102903
ChEMBL Ligand CHEMBL3394092
GtoPdb PubChem SID 404859155
PubChem CID 101913643
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