linsitinib   

GtoPdb Ligand ID: 7423

Synonyms: ASP-7487 | OSI 906 | OSI-906 | OSI906
Compound class: Synthetic organic
Comment: Note that the chemical structure in the PubChem record is for the non-stereo molecule. The INN record specifies stereochemistry as shown in our chemical structure.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 89.33
Molecular weight 421.19
XLogP 4.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Nc1nccn2c1c(nc2C1CC(C1)(C)O)c1ccc2c(c1)nc(cc2)c1ccccc1
Isomeric SMILES Nc1nccn2c1c(nc2[C@@H]1C[C@](C1)(C)O)c1ccc2c(c1)nc(cc2)c1ccccc1
InChI InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+
InChI Key PKCDDUHJAFVJJB-VLZXCDOPSA-N
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Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel