IDELALISIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01EM01
UNII YG57I8T5M0

Structure

InChI Key IFSDAJWBUCMOAH-HNNXBMFYSA-N
Smiles CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChI
InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18FN7O
Molecular Weight 415.43
AlogP 3.75
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 101.38
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase p110-delta subunit inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 1.08-980 - - 91.91-96
Enzyme
- 1.08-980 - - 91.91-96
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.08-980 - - 18.41-103
Rattus norvegicus
- 337 - - -

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
ChEBI 82701
ChEMBL CHEMBL2216870
DrugBank DB09054
DrugCentral 4878
FDA SRS YG57I8T5M0
Guide to Pharmacology 6741
PDB 40L
PubChem 11625818
SureChEMBL SCHEMBL356400
ZINC ZINC000013986658
CONTENTS