PF-04691502

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 4W39NS61KI

Structure
InChI Key XDLYKKIQACFMJG-WKILWMFISA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR PI3-kinase class I inhibitor
Primary Target
mechanistic target of rapamycin kinase
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- 13 - - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- 7.9-16 - 16-16 -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- - 1543 - -
Enzyme Transferase
- 1.8-8.33 - 0.57-1.8 100.52-107.19
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -24.38--6.3

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 2 D001943 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1013101-36-4
ChEMBL CHEMBL1234354
DrugBank DB11974
FDA SRS 4W39NS61KI
Guide to Pharmacology 7936
PDB ML9
PubChem 25033539
SureChEMBL SCHEMBL1381431
ZINC ZINC000117704832
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