Umbralisib (sulfate)

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Description

Umbralisib (TGR-1202) sulfate 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 sulfate exhibits unique immunomodulatory effects on chronic lymphocytic leukemia (CLL) T cells. Umbralisib sulfate can be used for haematological malignancies reseach[1][2][3][4].

CAS Number

1532533-75-7

Product Name Alternative

TGR-1202 (sulfate) ; RP-5264 (sulfate)

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-sulfate.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(O)(O)=O

Molecular Formula

C31H26F3N5O7S

Molecular Weight

669.63

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

TGR-1202 (sulfate)

CAS Number	1532533-75-7
PubChem CID	86707829
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;sulfuric acid
Molecular Formula	C31H26F3N5O7S
Molecular Weight	669.6
Topological Polar Surface Area	188
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Heavy Atom Count	47
Formal Charge	0
Complexity	1100

SMILES

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.OS(=O)(=O)O

InChI

InChI=1S/C31H24F3N5O3.H2O4S/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;1-5(2,3)4/h4-16H,1-3H3,(H2,35,36,37);(H2,1,2,3,4)/t16-;/m0./s1

InChIKey

FGHFSOLOVRUJND-NTISSMGPSA-N

Chemical Structure

2D Structure

CAS: 1532533-75-7

CID: 86707829

Formula: C31H26F3N5O7S

MW: 669.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	669.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Exact Mass	669.15050385
Monoisotopic Mass	669.15050385
Topological Polar Surface Area	188 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1100
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

Related Products

Catalog	Name
HY-12279-01	Umbralisib
HY-12279R-01	Umbralisib (Standard)
HY-12279A	Umbralisib (tosylate)
HY-12279C-01	Umbralisib (hydrochloride)
HY-12279CR	Umbralisib (hydrochloride) (Standard)
HY-12279F-01	Umbralisib R-enantiomer
HY-116282J-01	Dextran sulfate, low sulfate (MW 5000)
HY-116282P-01	Dextran sulfate, high sulfate (MW 5000)
HY-116282M-01	Dextran sulfate, low sulfate (MW 40000)
HY-16955A-01	Plazomicin (sulfate)

Alternative Products

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

Umbralisib (sulfate)

Chemical Information

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