VS-5584

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: W71J4X250V

Structure
InChI Key DBXGGXLBTWZXBB-MRXNPFEDSA-N
Smile O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21
InChI
InChI=1S/C21H14F2N6O2/c22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)/t16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14F2N6O2
Molecular Weight 420.38
AlogP 3.11
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 90.62
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 31.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR PI3-kinase class I inhibitor PubMed
Primary Target
mechanistic target of rapamycin kinase
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 1-26 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 1-26 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Lymphoma 1 D008223 ClinicalTrials
Mesothelioma 1 D008654 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1246560-33-7
ChEMBL CHEMBL1079593
FDA SRS W71J4X250V
Guide to Pharmacology 8382
PubChem 46912230
SureChEMBL SCHEMBL1266201
ZINC ZINC000049090010
CONTENTS