KEGG   DRUG: SonidegibHelp
Entry
D10119                      Drug                                   

Name
Sonidegib (USAN/INN);
Erismodegib
Formula
C26H26F3N3O3
Exact mass
485.1926
Mol weight
485.4982
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01566  Smoothened (Smo) antagonist
Remark
ATC code: L01XX48
Chemical structure group: DG01854
Product (DG01854): D10729<US>
Efficacy
Antineoplastic, Smoothened receptor antagonist
Target
SMO [HSA:6608] [KO:K06226]
  Pathway
hsa04340  Hedgehog signaling pathway
hsa05200  Pathways in cancer
hsa05217  Basal cell carcinoma
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX48 Sonidegib
      D10119  Sonidegib (USAN/INN)
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Sonidegib
    D10119  Sonidegib (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Signaling molecules
   Hedgehog signaling
    SMO
     D10119  Sonidegib (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 956697-53-3
PubChem: 135626837
ChEBI: 90863
ChEMBL: CHEMBL2105737
LigandBox: D10119
LinkDB All DBs
KCF data Show

ATOM        35
            1   O2x O    14.2100  -20.3000
            2   C1y C    14.2100  -21.7000
            3   C1x C    15.4224  -22.4000
            4   N1y N    16.6349  -21.7000
            5   C1x C    16.6349  -20.3000
            6   C1y C    15.4224  -19.6000
            7   C1a C    15.4224  -18.2002
            8   C1a C    12.9976  -22.4000
            9   C8y C    17.8660  -22.4110
            10  N5x N    17.8657  -23.7999
            11  C8x C    19.0780  -24.5002
            12  C8y C    20.2906  -23.8005
            13  C8x C    20.2909  -22.4116
            14  C8x C    19.0786  -21.7113
            15  N1b N    21.5097  -24.5047
            16  C5a C    22.7094  -23.8123
            17  C8y C    23.8943  -24.4967
            18  O5a O    22.7100  -22.4003
            19  C8x C    23.8941  -25.8998
            20  C8x C    25.1064  -26.6000
            21  C8x C    26.3190  -25.9002
            22  C8y C    26.3192  -24.4971
            23  C8y C    25.1069  -23.7969
            24  C1a C    25.1072  -22.4002
            25  C8y C    27.5311  -23.7977
            26  C8x C    28.7285  -24.4895
            27  C8x C    29.9411  -23.7898
            28  C8y C    29.9415  -22.3898
            29  C8x C    28.7441  -21.6981
            30  C8x C    27.5315  -22.3977
            31  O2a O    31.1634  -21.6846
            32  C1d C    32.3722  -22.3829
            33  X   F    33.5532  -21.7013
            34  X   F    32.3723  -23.7996
            35  X   F    33.5674  -23.0735
BOND        38
            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     6   7 1 #Down
            8     2   8 1 #Down
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   17  23 1
            26   23  24 1
            27   22  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1

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