Synonyms
Status
Molecule Category Free-form
UNII L08J2O299M
EPA CompTox DTXSID00155842

Structure

InChI Key BEUQXVWXFDOSAQ-UHFFFAOYSA-N
Smiles Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1
InChI
InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28N8O2
Molecular Weight 460.54
AlogP 3.17
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 118.67
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase class I inhibitor INHIBITOR PubMed DOI Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 4-374 - 0.12-9.1 69.9-98.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
10-571 4-374 - 0.12-9.1 69.9-98.6
Mus musculus
- - - - 74

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 CHEMBL2387080
DrugBank DB12108
FDA SRS L08J2O299M
Guide to Pharmacology 7794
PDB 799
PharmGKB PA166163227
PubChem 51001932
SureChEMBL SCHEMBL1485247
ZINC ZINC000068267049