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CHEBI:71200 - tofacitinib
| Formula | C16H20N6O |
| Net Charge | 0 |
| Average Mass | 312.377 |
| Monoisotopic Mass | 312.16986 |
| SMILES | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2nccc12 |
| 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 |
| Wikipedia |
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| Roles Classification |
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| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. antiviral agent A substance that destroys or inhibits replication of viruses. antileishmanial agent An antiprotozoal drug used to treat or prevent infections caused by protozoan parasites that belong to the genus Leishmania. EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that specifically blocks the action of non-specific protein-tyrosine kinase (EC 2.7.10.2). |
| Applications: | antirheumatic drug A drug used to treat rheumatoid arthritis. antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. vulnerary A drug used in treating and healing of wounds. ophthalmology drug Any compound used for the treatment of eye conditions or eye diseases. renoprotective agent Any compound that is able to prevent damage to the kidneys. antileishmanial agent An antiprotozoal drug used to treat or prevent infections caused by protozoan parasites that belong to the genus Leishmania. anti-inflammatory agent Any compound that has anti-inflammatory effects. antipsoriatic A drug used to treat psoriasis. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| tofacitinib (CHEBI:71200) has role anti-inflammatory agent (CHEBI:67079) |
| tofacitinib (CHEBI:71200) has role antileishmanial agent (CHEBI:70868) |
| tofacitinib (CHEBI:71200) has role antimicrobial agent (CHEBI:33281) |
| tofacitinib (CHEBI:71200) has role antineoplastic agent (CHEBI:35610) |
| tofacitinib (CHEBI:71200) has role antipsoriatic (CHEBI:50748) |
| tofacitinib (CHEBI:71200) has role antirheumatic drug (CHEBI:35842) |
| tofacitinib (CHEBI:71200) has role antiviral agent (CHEBI:22587) |
| tofacitinib (CHEBI:71200) has role EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor (CHEBI:76617) |
| tofacitinib (CHEBI:71200) has role ophthalmology drug (CHEBI:66981) |
| tofacitinib (CHEBI:71200) has role renoprotective agent (CHEBI:231911) |
| tofacitinib (CHEBI:71200) has role vulnerary (CHEBI:73336) |
| tofacitinib (CHEBI:71200) is a N-acylpiperidine (CHEBI:48591) |
| tofacitinib (CHEBI:71200) is a nitrile (CHEBI:18379) |
| tofacitinib (CHEBI:71200) is a pyrrolopyrimidine (CHEBI:38670) |
| tofacitinib (CHEBI:71200) is a tertiary amino compound (CHEBI:50996) |
| Incoming Relation(s) |
| tofacitinib citrate (CHEBI:71197) has part tofacitinib (CHEBI:71200) |
| IUPAC Name |
|---|
| 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile |
| INNs | Source |
|---|---|
| tofacitinib | WHO MedNet |
| tofacitinib | WHO MedNet |
| tofacitinib | WHO MedNet |
| tofacitinibum | WHO MedNet |
| Synonyms | Source |
|---|---|
| 550 | ChEMBL |
| CP-690 | ChEMBL |
| CP 690550 | DrugCentral |
| CP- 690 550 | ChEMBL |
| CP-690,550 | ChEMBL |
| CP-690-550 | ChEMBL |
| Manual Xrefs | Databases |
|---|---|
| 4713 | DrugCentral |
| D09970 | KEGG DRUG |
| LSM-1227 | LINCS |
| MI1 | PDBeChem |
| Tofacitinib | Wikipedia |
| WO2007012953 | Patent |
| WO2007107318 | Patent |
| WO2010123919 | Patent |
| Registry Numbers | Sources |
|---|---|
| Reaxys:11647225 | Reaxys |
| CAS:477600-75-2 | ChemIDplus |
| CAS:477600-75-2 | KEGG DRUG |
| Citations |
|---|