KEGG   DRUG: VismodegibHelp
Entry
D09992                      Drug                                   

Name
Vismodegib (USAN/INN);
Erivedge (TN)
Product
Formula
C19H14Cl2N2O3S
Exact mass
420.0102
Mol weight
421.2971
Structure
Mol fileKCF fileDB search
Class
Antineoplastic
 DG01566  Smoothened (Smo) antagonist
Remark
ATC code: L01XX43
Product: D09992<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
hsa05205  Proteoglycans in cancer
hsa05217  Basal cell carcinoma
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX43 Vismodegib
      D09992  Vismodegib (USAN/INN) <US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Vismodegib
    D09992  Vismodegib (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Signaling molecules
   Hedgehog signaling
    SMO
     D09992  Vismodegib (USAN/INN) <US>
Antineoplastics [br08340.html]
 D09992
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  D09992
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09992
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09992
BRITE hierarchy
Other DBs
CAS: 879085-55-9
PubChem: 135626713
ChEMBL: CHEMBL473417
PDB-CCD: VIS[PDBj]
LigandBox: D09992
LinkDB All DBs
KCF data Show

ATOM        27
            1   C8x C    13.0200  -18.0600
            2   C8x C    13.0200  -19.4600
            3   C8x C    14.2324  -20.1600
            4   C8x C    15.4449  -19.4600
            5   C8y C    15.4449  -18.0600
            6   N5x N    14.2324  -17.3600
            7   C8y C    16.6760  -17.3490
            8   C8x C    17.8812  -18.0447
            9   C8y C    19.0935  -17.3446
            10  C8x C    19.0935  -15.9446
            11  C8x C    17.8883  -15.2489
            12  C8y C    16.6759  -15.9490
            13  X   Cl   15.4564  -15.2449
            14  N1b N    20.3251  -18.0554
            15  C5a C    21.5165  -17.3672
            16  C8y C    22.7060  -18.0537
            17  O5a O    21.5164  -15.9602
            18  C8x C    22.7063  -19.4598
            19  C8x C    23.9189  -20.1595
            20  C8y C    25.1312  -19.4592
            21  C8x C    25.1309  -18.0532
            22  C8y C    23.9183  -17.3535
            23  X   Cl   23.9181  -15.9602
            24  S4a S    26.3432  -20.1587
            25  C1a C    27.5556  -20.8587
            26  O3c O    27.0432  -18.9462
            27  O3c O    25.6432  -21.3711
BOND        29
            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     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   16  22 2
            25   22  23 1
            26   20  24 1
            27   24  25 1
            28   24  26 2
            29   24  27 2

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