Tofacitinib

CAT: 0013-GTR19161922-05Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19161922-05Size:50 mg

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Description

Tofacitinib (CP-690550) is a potent, specific, orally active inhibitor of JAK3 with IC50 of 1 nM in cell-free assays; displays 20- to 100-fold less potency for JAK2 and JAK1 (IC50=20 nM and 112 nM, respectively), and shows no potent activity against 30 other kinases at >3 uM (CaMK1, ROCK2, Lck, MST2, etc.) ; effectively inhibits a murine mixed lymphocyte reaction (MLR) with IC50 of 91 nM, significantly prolonges survival in a murine model of heart transplantation and in cynomolgus monkeys receiving kidney transplants.Rheumatoid Arthritis Approved (In Vitro) :Tofacitinib (CP-690550) citrate binds potentially at JAK3 and JAK2 as 2.2 nM and 5 nM (Kd) . The report includes additional binding for Tofacitinib at Camk1 (Kd of 5,000 nM), DCamkL3 (Kd of 4.5 nM), Mst2 (Kd of 4,300 nM), Pkn1 (Kd of 200 nM), Rps6ka2 (Kin.Dom.2-C-terminal) (Kd of 1,400 nM), Rps6ka6 (Kin.Dom.2-C-terminal) (Kd of 1,200 nM), Snark (Kd of 420 nM), Tnk1 (Kd of 640 nM) and Tyk2 (Kd of 620 nM) . (In Vivo) :Animals that are treated with Tofacitinib show a significantly lower production of anti-drug antibodies (ADAs) compare with PEG-treated control mice (for five weeks after initial immunization, p4 hours.

CAS Number

477600-75-2

Product Name Alternative

CP-690550

Field of Research

Pharmacology & Drug Discovery

Purity

>98% (HPLC)

Solubility

DMSO

Smiles

C[C@@H]1CCN (C[C@@H]1N (C) C2=NC=NC3=C2C=CN3) C (=O) CC#N

Molecular Formula

C16H20N6O

Molecular Weight

312.37

Storage Conditions

Storage temperature: -20°C. Stability: ≥ 2 years

Notes

For research use only.

Other Product Names

1-Piperidinepropanenitrile, 4-methyl-3- (methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino) -.beta.-oxo-, (3R,4R) -

Chemical Information

Tofacitinib

Tofacitinib is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. It has a role as an antirheumatic drug and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a nitrile, a pyrrolopyrimidine, a N-acylpiperidine and a tertiary amino compound.

CAS Number	477600-75-2
PubChem CID	9926791
IUPAC Name	3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
Molecular Formula	C16H20N6O
Molecular Weight	312.37
XLogP	1.5
Topological Polar Surface Area	88.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	488

SMILES

C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N

InChI

InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1

InChIKey

UJLAWZDWDVHWOW-YPMHNXCESA-N

Chemical Structure

2D Structure

CAS: 477600-75-2

CID: 9926791

Formula: C16H20N6O

MW: 312.37

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	312.37
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	312.16985928
Monoisotopic Mass	312.16985928
Topological Polar Surface Area	88.9 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	488
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T6321-01	Tofacitinib

Tofacitinib

Chemical Information

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