Synonyms
Status
Molecule Category Free-form
UNII 1X8F5A3NA0
EPA CompTox DTXSID10148604

Structure

InChI Key CGBJSGAELGCMKE-UHFFFAOYSA-N
Smiles COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChI
InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H17F2N5O3S
Molecular Weight 505.51
AlogP 4.84
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 106.96
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase class I inhibitor INHIBITOR PubMed 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
- 0.18-1.25 - 0.18 -
Enzyme Transferase
- 0.019-2.5 - 0.06-0.53 -
Enzyme
- 0.019-2.5 - 0.06-0.53 -
Unclassified protein
- - - 0.18 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.21-0.87 0.019-860 - 0.008-0.53 -
Mus musculus
- 4 - - -
Trypanosoma brucei
- 111 - - -

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
ChEBI 95093
ChEMBL CHEMBL1236962
DrugBank DB12703
FDA SRS 1X8F5A3NA0
Guide to Pharmacology 8974
PDB ZIG
PubChem 25167777
SureChEMBL SCHEMBL623194
ZINC ZINC000043208634