| Entry |
| ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Name | Upadacitinib hydrate (JAN); Upadacitinib hemihydrate; Rinvoq (TN) | ||||||||
| Formula | (C17H19F3N6O)2. H2O | ||||||||
| Exact mass | 778.3251 | ||||||||
| Mol weight | 778.7504 | ||||||||
| Structure |  | ||||||||
| Class | Anti-inflammatory DG01985 Disease modifying anti-rheumatic drug (DMARD) DG02020 JAK inhibitor Metabolizing enzyme substrate DG01644 CYP2D6 substrate DG01633 CYP3A/CYP3A4 substrate DG02913 CYP3A4 substrate | ||||||||
| Remark |
| ||||||||
| Efficacy | Antirheumatic, Janus kinase (JAK) inhibitor | ||||||||
| Disease | Rheumatoid arthritis [DS:H00630] Psoriatic arthritis [DS:H01507] Atopic dermatitis [DS:H01358] | ||||||||
| Target | JAK1 [HSA:3716] [KO:K11217] | ||||||||
| Pathway |
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| Metabolism | Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565] | ||||||||
| Interaction | |||||||||
| Brite | Anatomical Therapeutic Chemical (ATC) classification [BR:br08303] L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS L04 IMMUNOSUPPRESSANTS L04A IMMUNOSUPPRESSANTS L04AA Selective immunosuppressants L04AA44 Upadacitinib D11048 Upadacitinib hydrate (JAN) <JP> USP drug classification [BR:br08302] Immunological Agents Immunological Agents, Other JAK Inhibitor Upadacitinib D11048 Upadacitinib hydrate (JAN) Therapeutic category of drugs in Japan [BR:br08301] 3 Agents affecting metabolism 39 Other agents affecting metabolism 399 Miscellaneous 3999 Others D11048 Upadacitinib hydrate (JAN) Drug groups [BR:br08330] Anti-inflammatory DG01985 Disease modifying anti-rheumatic drug (DMARD) DG02020 JAK inhibitor DG02829 Upadacitinib D11048 Upadacitinib hydrate Metabolizing enzyme substrate DG01644 CYP2D6 substrate DG02829 Upadacitinib D11048 Upadacitinib hydrate DG01633 CYP3A/CYP3A4 substrate DG02913 CYP3A4 substrate DG02829 Upadacitinib D11048 Upadacitinib hydrate Drug classes [BR:br08332] Immunological agent DG02020 JAK inhibitor D11048 Upadacitinib hydrate Antirheumatic agent DG01985 Disease modifying anti-rheumatic drug (DMARD) D11048 Upadacitinib hydrate Target-based classification of drugs [BR:br08310] Protein kinases Non-receptor tyrosine kinases JAK family JAK1 D11048 Upadacitinib hydrate (JAN) <JP> New drug approvals in the USA [br08319.html] New molecular entities and new therapeutic biological products D11048 New drug approvals in Europe [br08329.html] European public assessment reports (EPAR) authorised medicine D11048 New drug approvals in Japan [br08318.html] Drugs with new active ingredients D11048 New drug approvals in the USA, Europe and Japan [br08328.html] Approval dates by FDA, EMA and PMDA D11048 Drug metabolizing enzymes and transporters [br08309.html] Drug metabolizing enzymes D11048 Drug groups [BR:br08330] Anti-inflammatory DG01985 Disease modifying anti-rheumatic drug (DMARD) DG02020 JAK inhibitor DG02829 Upadacitinib Metabolizing enzyme substrate DG01644 CYP2D6 substrate DG02829 Upadacitinib DG01633 CYP3A/CYP3A4 substrate DG02913 CYP3A4 substrate DG02829 Upadacitinib | ||||||||
| Other DBs |
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| KCF data | ATOM 55 1 C8y C 17.0421 -19.4967 2 C8x C 17.0421 -20.8292 3 N5x N 18.2344 -21.5306 4 C8y C 19.4266 -20.8292 5 C8y C 19.4266 -19.4967 6 N4y N 18.2344 -18.7954 7 N4x N 20.7591 -21.3202 8 C8x C 21.6007 -20.1279 9 C8x C 20.7591 -19.0058 10 C8y C 17.9538 -17.3928 11 C8x C 16.5512 -17.2525 12 N5x N 15.9901 -18.5149 13 C1y C 18.8655 -16.3408 14 C1y C 20.3383 -16.3408 15 C1x C 20.6890 -14.9381 16 N1y N 19.5669 -14.1667 17 C1x C 18.4448 -15.0083 18 C1b C 21.1799 -17.4629 19 C1a C 22.5825 -17.2525 20 C5a C 19.5669 -12.7640 21 O5a O 20.7591 -12.0627 22 N1b N 18.3045 -12.0627 23 C1b C 17.1122 -12.7640 24 C1d C 15.9200 -12.0627 25 X F 14.7277 -11.3614 26 X F 16.6213 -10.8705 27 X F 15.2187 -13.2550 28 O0 O 27.9300 -20.3700 29 C8y C 17.0421 -19.4967 30 C8x C 17.0421 -20.8292 31 N5x N 18.2344 -21.5306 32 C8y C 19.4266 -20.8292 33 C8y C 19.4266 -19.4967 34 N4y N 18.2344 -18.7954 35 C8y C 17.9538 -17.3928 36 C8x C 16.5512 -17.2525 37 N5x N 15.9901 -18.5149 38 C1y C 18.8655 -16.3408 39 C1y C 20.3383 -16.3408 40 C1x C 20.6890 -14.9381 41 N1y N 19.5669 -14.1667 42 C1x C 18.4448 -15.0083 43 C5a C 19.5669 -12.7640 44 O5a O 20.7591 -12.0627 45 N1b N 18.3045 -12.0627 46 C1b C 17.1122 -12.7640 47 C1d C 15.9200 -12.0627 48 X F 14.7277 -11.3614 49 X F 16.6213 -10.8705 50 X F 15.2187 -13.2550 51 C1b C 21.1799 -17.4629 52 C1a C 22.5825 -17.2525 53 C8x C 20.7591 -19.0058 54 C8x C 21.6007 -20.1279 55 N4x N 20.7591 -21.3202 BOND 60 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 1 7 4 7 1 8 7 8 1 9 8 9 2 10 5 9 1 11 6 10 1 12 10 11 2 13 11 12 1 14 1 12 2 15 13 10 1 #Up 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 13 17 1 21 14 18 1 #Up 22 18 19 1 23 16 20 1 24 20 21 2 25 20 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 1 30 24 27 1 31 29 30 1 32 30 31 2 33 31 32 1 34 32 33 2 35 33 34 1 36 29 34 1 37 32 55 1 38 55 54 1 39 54 53 2 40 33 53 1 41 34 35 1 42 35 36 2 43 36 37 1 44 29 37 2 45 38 35 1 #Up 46 38 39 1 47 39 40 1 48 40 41 1 49 41 42 1 50 38 42 1 51 39 51 1 #Up 52 51 52 1 53 41 43 1 54 43 44 2 55 43 45 1 56 45 46 1 57 46 47 1 58 47 48 1 59 47 49 1 60 47 50 1 BRACKET 1 13.8600 -22.7500 13.8600 -10.1500 1 24.4300 -10.1500 24.4300 -22.7500 1 2 ORIGINAL 1 1 2 3 4 5 6 10 11 12 13 14 15 16 17 20 21 1 22 23 24 25 26 27 18 19 9 8 7 REPEAT 1 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1 45 46 47 48 49 50 51 52 53 54 55 |