Synonyms
Status
Molecule Category Free-form
UNII 78G6MP5PZ5
EPA CompTox DTXSID00657619

Structure

InChI Key IRTDIKMSKMREGO-OAHLLOKOSA-N
Smiles Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChI
InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24N4O4
Molecular Weight 408.46
AlogP 2.71
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 96.17
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase class I inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 10-870 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 10-870 - - -

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
ChEBI 91359
ChEMBL CHEMBL2165191
DrugBank DB14980
FDA SRS 78G6MP5PZ5
Guide to Pharmacology 8059
PDB A82
PubChem 44137675
SureChEMBL SCHEMBL1812377
ZINC ZINC000038628584