COPANLISIB

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Synonyms
Status
Molecule Category Free-form
ATC L01EM02
UNII WI6V529FZ9
EPA CompTox DTXSID00145728

Structure

InChI Key PZBCKZWLPGJMAO-UHFFFAOYSA-N
Smiles COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChI
InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28N8O4
Molecular Weight 480.53
AlogP 0.66
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 139.79
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase p110-alpha subunit inhibitor INHIBITOR PubMed FDA PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- 45-45 - - -
Enzyme Transferase
- 0.11-45 - - -
Enzyme
- 0.11-45 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.11-950 - - -

Target Conservation

Protein: PI3-kinase p110-delta subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Organism : Homo sapiens
O00329 ENSG00000171608
Protein: PI3-kinase p110-alpha subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Organism : Homo sapiens
P42336 ENSG00000121879

Cross References

Resources Reference
ChEBI 173077
ChEMBL CHEMBL3218576
DrugBank DB12483
DrugCentral 5256
FDA SRS WI6V529FZ9
Guide to Pharmacology 7875
PDB 6E2
SureChEMBL SCHEMBL1655478
ZINC ZINC000068247389
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