ACALISIB

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Synonyms
Status
Molecule Category Free-form
UNII OVW60IDW1D

Structure

InChI Key DOCINCLJNAXZQF-LBPRGKRZSA-N
Smiles C[C@H](Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-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

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H16FN7O
Molecular Weight 401.41
AlogP 3.36
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 101.38
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase p110-delta subunit inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 12.7-12.7 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 12.7-19 - - -

Target Conservation

Protein: PI3-kinase p110-delta subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Organism : Homo sapiens
O00329 ENSG00000171608

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL4303323
FDA SRS OVW60IDW1D
Guide to Pharmacology 10096
PubChem 11618268
SureChEMBL SCHEMBL17518095
ZINC ZINC000035943170
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