Structure

InChI Key QINPEPAQOBZPOF-UHFFFAOYSA-N
Smiles COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1
InChI
InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H25ClN6O4S
Molecular Weight 541.03
AlogP 4.51
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 148.33
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase class I inhibitor INHIBITOR PubMed PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 23-383 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 23-383 - - -

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 CHEMBL3360203
DrugBank DB11772
FDA SRS 60ES45KTMK
PubChem 56599306
SureChEMBL SCHEMBL189422
ZINC ZINC000100472223