PKI-179

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Synonyms
Status
Molecule Category Free-form
UNII CNN7Y60164

Structure

InChI Key WXUUCRLKXQMWRY-UHFFFAOYSA-N
Smiles O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChI
InChI=1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28N8O3
Molecular Weight 488.55
AlogP 2.78
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 117.63
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase p110-alpha subunit inhibitor INHIBITOR 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
- 0.42 - - -
Enzyme Transferase
- 8-77 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 14-29 - - -

Target Conservation

Protein: PI3-kinase p110-alpha subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Organism : Homo sapiens
P42336 ENSG00000121879
Protein: Serine/threonine-protein kinase mTOR
Description: Serine/threonine-protein kinase mTOR
Organism : Homo sapiens
P42345 ENSG00000198793

Cross References

Resources Reference
ChEMBL CHEMBL1258517
FDA SRS CNN7Y60164
PubChem 76958312
SureChEMBL SCHEMBL1409445
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