KEGG   DRUG: MomelotinibHelp
Entry
D10315                      Drug                                   

Name
Momelotinib (USAN/INN)
Formula
C23H22N6O2
Exact mass
414.1804
Mol weight
414.4598
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
     D10315  Momelotinib (USAN/INN)
    JAK2
     D10315  Momelotinib (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 1056634-68-4
PubChem: 163312345
ChEMBL: CHEMBL1078178
PDB-CCD: C87[PDBj]
LinkDB All DBs
KCF data Show

ATOM        31
            1   C1x C     8.3402  -18.2953
            2   O2x O     8.3402  -19.6969
            3   C1x C     9.5540  -20.3977
            4   C1x C    10.7679  -19.6969
            5   N1y N    10.7679  -18.2953
            6   C1x C     9.5540  -17.5944
            7   C8y C    12.0004  -17.5834
            8   C8x C    13.2070  -18.2799
            9   C8x C    14.4208  -17.5790
            10  C8y C    14.4208  -16.1774
            11  C8x C    13.2141  -15.4809
            12  C8x C    12.0003  -16.1818
            13  N1b N    15.6401  -15.4732
            14  C8y C    16.8535  -16.1735
            15  N5x N    16.8541  -17.5940
            16  C8x C    18.0682  -18.2943
            17  C8x C    19.2818  -17.5929
            18  C8y C    19.2811  -16.1724
            19  N5x N    18.0670  -15.4722
            20  C8y C    20.4797  -15.4799
            21  C8x C    21.6873  -16.1767
            22  C8x C    22.9009  -15.4756
            23  C8y C    22.9006  -14.0739
            24  C8x C    21.6930  -13.3771
            25  C8x C    20.4793  -14.0783
            26  C5a C    24.1193  -13.3697
            27  N1b N    25.3337  -14.0703
            28  O5a O    24.1187  -11.9879
            29  C1b C    26.5133  -13.3887
            30  C3b C    27.7111  -14.0800
            31  N3a N    28.9249  -14.7808
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   26  28 2
            32   27  29 1
            33   29  30 1
            34   30  31 3

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