Structure

InChI Key LGWACEZVCMBSKW-UHFFFAOYSA-N
Smiles CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChI
InChI=1S/C18H22N8O2/c1-18(2)16-22-12-14(25-3-6-27-7-4-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)5-8-28-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22N8O2
Molecular Weight 382.43
AlogP 0.97
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 117.1
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase class I inhibitor INHIBITOR PubMed Other
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
270-740 - - 2-70 -

Target Conservation

Protein: PI3-kinase class I

Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform

Organism : Homo sapiens

O00329 ENSG00000171608
Protein: PI3-kinase class I

Description: Phosphatidylinositol 3-kinase regulatory subunit beta

Organism : Homo sapiens

O00459 ENSG00000105647
Protein: PI3-kinase class I

Description: Phosphatidylinositol 3-kinase regulatory subunit alpha

Organism : Homo sapiens

P27986 ENSG00000145675
Protein: PI3-kinase class I

Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform

Organism : Homo sapiens

P42336 ENSG00000121879
Protein: PI3-kinase class I

Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform

Organism : Homo sapiens

P42338 ENSG00000051382
Protein: PI3-kinase class I

Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform

Organism : Homo sapiens

P48736 ENSG00000105851
Protein: PI3-kinase class I

Description: Phosphoinositide 3-kinase regulatory subunit 5

Organism : Homo sapiens

Q8WYR1 ENSG00000141506
Protein: PI3-kinase class I

Description: Phosphatidylinositol 3-kinase regulatory subunit gamma

Organism : Homo sapiens

Q92569 ENSG00000117461

Cross References

Resources Reference
ChEMBL CHEMBL3813842
DrugBank DB15186
FDA SRS P5DKZ70636
Guide to Pharmacology 10097
PubChem 57384863
SureChEMBL SCHEMBL10239943
ZINC ZINC000149645112