Umbralisib (tosylate)

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Description

Umbralisib (TGR-1202) tosylate is an orally active, potent and selective dual PI3Kδ and casein kinase-1-ε (CK1ε) inhibitor, with EC50 of 22.2 nM and 6.0 μM, respectively. Umbralisib tosylate exhibits unique immunomodulatory effects on chronic lymphocytic leukemia (CLL) T cells. Umbralisib tosylate can be used for haematological malignancies reseach[1][2][3][4].

CAS Number

1532533-72-4

Product Name Alternative

TGR-1202 (tosylate) ; RP5264 (tosylate)

UNSPSC

12352005

Target

Casein Kinase; PI3K

Type

Reference compound

Related Pathways

Cell Cycle/DNA Damage; PI3K/Akt/mTOR; Stem Cell/Wnt

Applications

Cancer-Kinase/protease

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/umbralisib-tosylate.html

Solubility

10 mM in DMSO

Smiles

O=C1C(C2=CC=CC(F)=C2)=C([C@@H](N3N=C(C4=CC=C(OC(C)C)C(F)=C4)C5=C(N)N=CN=C53)C)OC6=CC=C(F)C=C16.O=S(C7=CC=C(C)C=C7)(O)=O

Molecular Formula

C38H32F3N5O6S

Molecular Weight

743.75

References & Citations

[1]Maharaj K, et al. The dual PI3Kδ/CK1ε inhibitor umbralisib exhibits unique immunomodulatory effects on CLL T cells. Blood Adv. 2020 Jul 14;4 (13) :3072-3084.|[2]Burris HA 3rd, et al. Umbralisib, a novel PI3Kδ and casein kinase-1ε inhibitor, in relapsed or refractory chronic lymphocytic leukaemia and lymphoma: an open-label, phase 1, dose-escalation, first-in-human study. Lancet Oncol. 2018 Apr;19 (4) :486-496.|[3]Swaroop Vakkalankaa, et al. Inhibition of PI3Kδ kinase by a selective, small molecule inhibitor suppresses B-cell proliferation and leukemic cell growth.|[4]Deng C, et al. Silencing c-Myc translation as a therapeutic strategy through targeting PI3Kδ and CK1ε in hematological malignancies. Blood. 2017 Jan 5;129 (1) :88-99.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

Launched

Isoform

CK1; PI3Kα; PI3Kβ; PI3Kγ; PI3Kδ

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 Number	1532533-72-4
PubChem CID	86707828
IUPAC Name	2-[(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 Formula	C38H32F3N5O6S
Molecular Weight	743.8
Topological Polar Surface Area	168
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	7
Heavy Atom Count	53
Formal Charge	0
Complexity	1220

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

CAS: 1532533-72-4

CID: 86707828

Formula: C38H32F3N5O6S

MW: 743.8

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	743.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	7
Exact Mass	743.20253942
Monoisotopic Mass	743.20253942
Topological Polar Surface Area	168 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1220
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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HY-12279CR	Umbralisib (hydrochloride) (Standard)
HY-12279F-01	Umbralisib R-enantiomer
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Catalog	Name
MBS5814848	Umbralisib tosylate
205938	Umbralisib
T17066	Umbralisib hydrochloride
MBS5814888	Umbralisib sulfate
MBS5754038	Umbralisib R-enantiomer
C13255-01	Umbralisib (TGR-1202)
MBS3841541-01	TGR-1202 (Umbralisib)

Umbralisib (tosylate)

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