KEGG   DRUG: Fedratinib hydrochlorideHelp
Entry
D11296                      Drug                                   

Name
Fedratinib hydrochloride (USAN);
Fedratinib dihydrochloride monohydrate;
Inrebic (TN)
Formula
C27H36N6O3S. 2HCl. H2O
Exact mass
614.2209
Mol weight
615.6153
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG02968
Efficacy
Antineoplastic, Janus kinase (JAK) inhibitor
  Disease
Myelofibrosis [DS:H01605]
Target
JAK2 [HSA:3717] [KO:K04447]
  Pathway
hsa04630  JAK-STAT signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK2
     D11296  Fedratinib hydrochloride (USAN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11296
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11296
BRITE hierarchy
Other DBs
CAS: 1374744-69-0
PubChem: 384585274
LinkDB All DBs
KCF data Show

ATOM        40
            1   C8y C    13.2056  -18.4458
            2   C8x C    13.2056  -19.8432
            3   C8x C    14.4633  -20.5419
            4   C8x C    15.6511  -19.8432
            5   C8y C    15.6511  -18.4458
            6   C8x C    14.4633  -17.7471
            7   N1b N    16.8389  -17.7471
            8   S4a S    12.0178  -17.7471
            9   N1b N    10.8300  -17.0484
            10  O3c O    11.3191  -18.9349
            11  O3c O    12.7165  -16.5593
            12  C8y C    16.8389  -16.3497
            13  N5x N    18.0966  -15.6510
            14  C8y C    18.0966  -14.2536
            15  N5x N    16.8389  -13.5549
            16  C8x C    15.6511  -14.2536
            17  C8y C    15.6511  -15.6510
            18  C1a C    14.4633  -16.3497
            19  N1b N    19.2844  -13.5549
            20  C8y C    20.4722  -14.2536
            21  C8x C    20.4722  -15.6510
            22  C8x C    21.6600  -16.3497
            23  C8y C    22.9176  -15.6510
            24  C8x C    22.9176  -14.2536
            25  C8x C    21.6600  -13.5549
            26  O2a O    24.1054  -16.3497
            27  C1b C    25.2932  -15.6510
            28  C1b C    25.2932  -14.2536
            29  C1d C     9.6422  -16.2798
            30  C1a C    10.2711  -15.2318
            31  C1a C     8.4544  -15.5811
            32  C1a C     8.9435  -17.5375
            33  N1y N    26.5509  -13.5549
            34  C1x C    27.8784  -14.1138
            35  C1x C    28.8566  -13.0658
            36  C1x C    28.0880  -11.8081
            37  C1x C    26.6906  -12.0876
            38  X   Cl   28.2100  -20.7200
            39  X   Cl   28.2100  -19.0400
            40  O0  O    28.7000  -16.5900
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 2
            11    8  11 2
            12    7  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   17  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31    9  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
            35   28  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   33  37 1

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