Synonyms
Status
Molecule Category Free-form
UNII 4W39NS61KI

Structure

InChI Key XDLYKKIQACFMJG-WKILWMFISA-N
Smiles COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1
InChI
InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27N5O4
Molecular Weight 425.49
AlogP 2.25
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 125.38
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase class I inhibitor INHIBITOR PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3.3-520 - 16-16 -
Mus musculus
- - - 0.57-0.57 -

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: Serine/threonine-protein kinase mTOR

Description: Serine/threonine-protein kinase mTOR

Organism : Homo sapiens

P42345 ENSG00000198793
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 CHEMBL1234354
DrugBank DB11974
FDA SRS 4W39NS61KI
Guide to Pharmacology 7936
PDB ML9
PubChem 25033539
SureChEMBL SCHEMBL1381425
ZINC ZINC000117704832