KEGG   DRUG: Momelotinib dihydrochlorideHelp
Entry
D10358                      Drug                                   

Name
Momelotinib dihydrochloride (USAN)
Formula
C23H22N6O2. 2HCl
Exact mass
486.1338
Mol weight
487.3817
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG02022  Non-receptor tyrosine kinase inhibitor
Other
 DG02020  Janus kinase inhibitor
Remark
Chemical structure group: DG01366
Efficacy
Antineoplastic, Janus kinase (JAK) inhibitor
Comment
Treatment of myeloproliferative neoplasms
Target
JAK1 [HSA:3716] [KO:K11217]
JAK2 [HSA:3717] [KO:K04447]
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK1
     D10358  Momelotinib dihydrochloride (USAN)
    JAK2
     D10358  Momelotinib dihydrochloride (USAN)
BRITE hierarchy
Other DBs
CAS: 1380317-28-1
PubChem: 172232451
ChEMBL: CHEMBL2219411
LinkDB All DBs
KCF data Show

ATOM        33
            1   C1x C     8.3427  -18.3059
            2   O2x O     8.3427  -19.7084
            3   C1x C     9.5572  -20.4096
            4   C1x C    10.7719  -19.7084
            5   N1y N    10.7719  -18.3059
            6   C1x C     9.5572  -17.6046
            7   C8y C    12.0052  -17.5936
            8   C8x C    13.2126  -18.2905
            9   C8x C    14.4271  -17.5892
            10  C8y C    14.4271  -16.1867
            11  C8x C    13.2197  -15.4897
            12  C8x C    12.0051  -16.1911
            13  N1b N    15.6471  -15.4820
            14  C8y C    16.8613  -16.1828
            15  N5x N    16.8619  -17.6042
            16  C8x C    18.0768  -18.3049
            17  C8x C    19.2912  -17.6031
            18  C8y C    19.2905  -16.1817
            19  N5x N    18.0756  -15.4810
            20  C8y C    20.4898  -15.4887
            21  C8x C    21.6982  -16.1860
            22  C8x C    22.9125  -15.4844
            23  C8y C    22.9122  -14.0819
            24  C8x C    21.7039  -13.3847
            25  C8x C    20.4894  -14.0862
            26  C5a C    24.1317  -13.3773
            27  N1b N    25.3469  -14.0783
            28  C1b C    26.5272  -13.3963
            29  C3b C    27.7257  -14.0879
            30  O5a O    24.1311  -11.9946
            31  N3a N    28.9381  -14.7879
            32  X   Cl   26.2500  -19.1100
            33  X   Cl   26.2500  -19.1100
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   18  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   26  30 2
            34   29  31 3
BRACKET     1    24.3600  -20.1600   24.3600  -17.9200
            1    27.3000  -17.9200   27.3000  -20.1600
            1  2
 ORIGINAL  1   32
 REPEAT    1   33

» Japanese version   » Back

DBGET integrated database retrieval system