acalisib   Click here for help

GtoPdb Ligand ID: 10096

Synonyms: CAL-120 | GS-9820
Compound class: Synthetic organic
Comment: Acalisib (GS9820) is a PI3Kδ inhibitor [2] that is being investigated for anti-neoplastic and immunomodulatory potential.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 100.86
Molecular weight 401.14
XLogP 3.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc2c(c1)c(=O)n(c(n2)C(Nc1ncnc2c1[nH]cn2)C)c1ccccc1
Isomeric SMILES Fc1ccc2c(c1)c(=O)n(c(n2)[C@@H](Nc1ncnc2c1[nH]cn2)C)c1ccccc1
InChI InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChI Key DOCINCLJNAXZQF-LBPRGKRZSA-N
No information available.
Summary of Clinical Use Click here for help
Phase 1b results from a study in patients with relapsed/refractory lymphoid malignancies were reported in early 2018 by Kater et al. [1].