VS-5584

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Synonyms
Status
Molecule Category UNKNOWN
UNII W71J4X250V

Structure

InChI Key DBXGGXLBTWZXBB-MRXNPFEDSA-N
Smiles 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

Bioactivity

Mechanism of Action Action Reference
PI3-kinase class I inhibitor INHIBITOR PubMed
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
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 - - -
Assay Description Organism Bioactivity Reference
Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay Homo sapiens 3.0 nM
Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay Homo sapiens 26.0 nM
Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay Homo sapiens 1.7 nM
Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay Homo sapiens 1.2 nM
Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay Homo sapiens 58.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL1079593
FDA SRS W71J4X250V
Guide to Pharmacology 8382
PubChem 46912230
SureChEMBL SCHEMBL1266201
ZINC ZINC000049090010
CONTENTS