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Umbralisib tosylate

CAT: 0013-GTR19212765-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212765-01Size:25 mg
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Description
Umbralisib Tosylate (TGR-1202) is an orally active, dual inhibitor of PI3Kδ (EC50=22.2 nM) and CK1ε. It exhibits unique immunomodulatory effects on T-cells and is used in research for hematological malignancies, including in vitro and in vivo studies for chronic lymphocytic leukemia (CLL) .
CAS Number
1532533-72-4
Field of Research
Metabolism Research, Pharmacology & Drug Discovery, Signal Transduction, Stem Cell & Developmental Biology
Smiles
S (=O) (=O) (O) C1=CC=C (C) C=C1.NC1=C2C (=NN ([C@@H] (C) C3=C (C (=O) C=4C (O3) =CC=C (F) C4) C5=CC (F) =CC=C5) C2=NC=N1) C6=CC (F) =C (OC (C) C) C=C6
Molecular Formula
C38H32F3N5O6S
Molecular Weight
743.75
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Umbralisib Tosylate

Umbralisib Tosylate is the tosylate form of umbralisib, an orally bioavailable, selective inhibitor of the delta isoform of the 110 kDa catalytic subunit of class I phosphoinositide-3 kinases (PI3K) with potential antineoplastic activity. umbralisib inhibits PI3K and prevents the activation of the PI3K/AKT kinase signaling pathway. This decreases proliferation and induces cell death in susceptible tumor cells. Unlike other isoforms of PI3K, PI3K-delta is expressed primarily in tumor cells and cells of the hematopoietic lineage. The targeted inhibition of PI3K-delta allows for PI3K signaling in normal, non-neoplastic cells. PI3K, an enzyme often overexpressed in cancer cells, plays a crucial role in tumor cell regulation and survival.

CAS Number1532533-72-4
PubChem CID86707828
IUPAC Name2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;4-methylbenzenesulfonic acid
Molecular FormulaC38H32F3N5O6S
Molecular Weight743.8
Topological Polar Surface Area168
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count53
Formal Charge0
Complexity1220
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C[C@@H](C1=C(C(=O)C2=C(O1)C=CC(=C2)F)C3=CC(=CC=C3)F)N4C5=NC=NC(=C5C(=N4)C6=CC(=C(C=C6)OC(C)C)F)N
InChI
InChI=1S/C31H24F3N5O3.C7H8O3S/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29;1-6-2-4-7(5-3-6)11(8,9)10/h4-16H,1-3H3,(H2,35,36,37);2-5H,1H3,(H,8,9,10)/t16-;/m0./s1
InChIKey
KYJWUPZPSXZEPG-NTISSMGPSA-N
Chemical Structure
2D Structure
2D structure of Umbralisib Tosylate
CAS: 1532533-72-4
CID: 86707828
Formula: C38H32F3N5O6S
MW: 743.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight743.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass743.20253942
Monoisotopic Mass743.20253942
Topological Polar Surface Area168 Ų
Heavy Atom Count53
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5814848Umbralisib tosylate
HY-12279AUmbralisib (tosylate)
205938Umbralisib
HY-12279BUmbralisib (sulfate)
T17066Umbralisib hydrochloride
MBS5814888Umbralisib sulfate
HY-12279C-01Umbralisib (hydrochloride)
HY-12279R-01Umbralisib (Standard)
MBS5754038Umbralisib R-enantiomer
C13255-01Umbralisib (TGR-1202)

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