KEGG   DRUG: Sonidegib phosphate
Entry
D10729                      Drug                                   

Name
Sonidegib phosphate (USAN);
Sonidegib diphosphate;
Odomzo (TN)
Product
Formula
C26H26F3N3O3. 2H3PO4
Exact mass
681.1464
Mol weight
681.4885
Structure
Simcomp
Class
Antineoplastic
 DG01566  Smoothened (Smo) antagonist
Metabolizing enzyme substrate
 DG01633  CYP3A substrate
Remark
ATC code: L01XX48
Chemical structure group: DG01854
Product (DG01854): D10729<US>
Efficacy
Antineoplastic, Smoothened receptor antagonist
  Disease
Basal cell carcinoma [DS:H00039]
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
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
      D10729  Sonidegib phosphate (USAN) <US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Sonidegib
    D10729  Sonidegib phosphate (USAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Frizzled / Smoothened family
   Smoothened
    SMO
     D10729  Sonidegib phosphate (USAN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10729
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10729
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10729
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10729
Other DBs
CAS: 1218778-77-8
PubChem: 254741690
ChEBI: 90864
ChEMBL: CHEMBL3137317
LinkDB
KCF data

ATOM        45
            1   O2x O    11.9000  -14.7000
            2   C1y C    11.9000  -16.1000
            3   C1x C    13.1600  -16.8000
            4   N1y N    14.3500  -16.1000
            5   C1x C    14.3500  -14.7000
            6   C1y C    13.1600  -13.9300
            7   C1a C    13.1600  -12.5300
            8   C1a C    10.7100  -16.8000
            9   C8y C    15.6100  -16.8000
            10  N5x N    15.6100  -18.2000
            11  C8x C    16.8000  -18.9000
            12  C8y C    17.9900  -18.2000
            13  C8x C    17.9900  -16.8000
            14  C8x C    16.8000  -16.1000
            15  N1b N    19.2500  -18.9000
            16  C5a C    20.4400  -18.2000
            17  C8y C    21.6300  -18.9000
            18  O5a O    20.4400  -16.8000
            19  C8x C    21.6300  -20.3000
            20  C8x C    22.8200  -21.0000
            21  C8x C    24.0800  -20.3000
            22  C8y C    24.0800  -18.9000
            23  C8y C    22.8200  -18.2000
            24  C1a C    22.8200  -16.8000
            25  C8y C    25.2700  -18.2000
            26  C8x C    26.4600  -18.8300
            27  C8x C    27.6500  -18.1300
            28  C8y C    27.6500  -16.7300
            29  C8x C    26.4600  -16.1000
            30  C8x C    25.2700  -16.8000
            31  O2a O    28.9100  -16.0300
            32  C1d C    30.1000  -16.7300
            33  X   F    31.2900  -16.1000
            34  X   F    30.1000  -18.2000
            35  X   F    31.2900  -17.4300
            36  P1b P    36.1900  -19.2500
            37  O1c O    36.1900  -17.8500
            38  O1c O    37.5900  -19.2500
            39  O1c O    34.7900  -19.2500
            40  O1c O    36.1900  -20.6500
            41  P1b P    36.1900  -19.2500
            42  O1c O    36.1900  -17.8500
            43  O1c O    37.5900  -19.2500
            44  O1c O    34.7900  -19.2500
            45  O1c O    36.1900  -20.6500
BOND        46
            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
            39   36  37 2
            40   36  38 1
            41   36  39 1
            42   36  40 1
            43   41  42 2
            44   41  43 1
            45   41  44 1
            46   41  45 1
BRACKET     1    33.6000  -21.2800   33.6000  -17.0800
            1    38.7800  -17.0800   38.7800  -21.2800
            1  2
 ORIGINAL  1   36  37  38  39  40
 REPEAT    1   41  42  43  44  45

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