MI1

3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile

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is present as a standalone ligand in 5 entries

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Chemical Component Summary
Name	3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile
Synonyms	CP-690,550
Identifiers	3-[(3R,4R)-4-methyl-3-(methyl-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)amino)piperidin-1-yl]-3-oxo-propanenitrile
Formula	C₁₆ H₂₀ N₆ O
Molecular Weight	312.37
Type	NON-POLYMER
Isomeric SMILES	C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)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 Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	2
Bond Count	45
Aromatic Bond Count	10

Drug Info: DrugBank

DrugBank ID	DB08895
Name	Tofacitinib
Groups	approved investigational
Description	Tofacitinib is an inhibitor of Janus kinases, a group of intracellular enzymes involved in signalling pathways that affect hematopoiesis and immune cell function. It is approved by the FDA for treatment of moderate to severe rheumatoid arthritis that responds inadequately to methotrexate or in those who are intolerant to methotrexate. Besides rheumatoid arthritis, tofacitinib has also been studied in clinical trials for the prevention of organ transplant rejection, and is currently under investigation for the treatment of psoriasis. Known adverse effects include nausea and headache as well as more serious immunologic and hematological adverse effects. Tofacitinib is marketed under the brand name Xeljanz by Pfizer.
Synonyms	Tofacitinib Tasocitinib Tofacitinibum Tofacitinib citrate
Brand Names	Xeljanz Apo-tofacitinib Auro-tofacitinib Taro-tofacitinib Jamp Tofacitinib Xeljanz XR PMS-tofacitinib
Indication	Tofacitinib is indicated for the treatment of adult patients with moderately-to-severely active rheumatoid arthritis (RA), active psoriatic arthritis, active ankylosing spondylitis, or moderately-to-severely active ulcerative colitis who have had an inadequate response or intolerance to one or more TNF blockers.[L30395] It is also indicated as an oral solution in patients ≥2 years of age for the treatment of polyarticular course juvenile idiopathic arthritis who have had an inadequate response or intolerance to one or more TNF blockers.[L30395] Tofacitinib is not recommended to be used in combination with other biologic disease-modifying anti-rheumatic drugs (DMARDs) or potent immunosuppressive agents such as azathioprine or cyclosporine.[L30395]
Categories	Antineoplastic and Immunomodulating Agents Antirheumatic Agents Biologics for Rheumatoid Arthritis Treatment Bradycardia-Causing Agents Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates Disease-modifying Antirheumatic Agents Enzyme Inhibitors Immunosuppressive Agents Janus Kinase 3, antagonists & inhibitors Janus Kinase Inhibitor Janus Kinase Inhibitors Janus Kinases, antagonists & inhibitors Myelosuppressive Agents Protein Kinase Inhibitors Selective Immunosuppressants
ATC-Code	L04AA29
CAS number	477600-75-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Tyrosine-protein kinase JAK1	MQYLNIKEDCNAMAFCAKMRSSKKTEVNLEAPEPGVEVIFYLSDREPLRL...	unknown	inhibitor
Tyrosine-protein kinase JAK2	MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKS...	unknown	antagonist,inhibitor
Tyrosine-protein kinase JAK3	MAPPSEETPLIPQRSCSLLSTEAGALHVLLPARGPGPPQRLSFSFGDHLA...	unknown	inhibitor
Non-receptor tyrosine-protein kinase TYK2	MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESS...	unknown
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate
Cytochrome P450 2C19	MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDV...	unknown	substrate
Serum albumin	MKWVTFISLLFLFSSAYSRGVFRRDAHKSEVAHRFKDLGEENFKALVLIA...	unknown
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682