KEGG   DRUG: Taladegib
Entry
D10671                      Drug                                   
Name
Taladegib (USAN/INN)
Formula
C26H24F4N6O
Exact mass
512.1948
Mol weight
512.50
Structure
Class
Antineoplastic
 DG01566  Hedgehog signaling inhibitor
Efficacy
Antineoplastic, Smoothened receptor antagonist
Target
SMO [HSA:6608] [KO:K06226]
  Pathway
hsa04340  Hedgehog signaling pathway
hsa05200  Pathways in cancer
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01566  Hedgehog signaling inhibitor
   D10671  Taladegib
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Frizzled / Smoothened family
   Smoothened
    SMO
     D10671  Taladegib (USAN/INN)
Other DBs
CAS: 1258861-20-9
PubChem: 254741632
PDB-CCD: 1KS[PDBj]
LinkDB
KCF data

ATOM        37
            1   C8y C    11.4816  -12.3229
            2   C8x C    11.4816  -13.7232
            3   C8y C    12.6943  -14.4234
            4   C8y C    13.9071  -13.7232
            5   C8x C    13.9071  -12.3229
            6   C8x C    12.6943  -11.6227
            7   C1d C    12.6943  -15.8237
            8   X   F    12.6716  -17.2938
            9   X   F    11.2017  -15.8113
            10  X   F    13.9071  -15.8238
            11  C5a C    15.1197  -14.4234
            12  N1c N    16.3324  -13.7232
            13  C1y C    17.5452  -14.4234
            14  C1a C    16.3324  -12.3229
            15  C1x C    17.5452  -15.8234
            16  C1x C    18.7579  -16.5235
            17  N1y N    19.9706  -15.8234
            18  C1x C    19.9705  -14.4234
            19  C1x C    18.7579  -13.7232
            20  C8y C    21.1833  -16.5235
            21  C8y C    21.1833  -17.9239
            22  C8y C    22.3960  -18.6240
            23  C8y C    23.6088  -17.9239
            24  N5x N    23.6088  -16.5235
            25  N5x N    22.3960  -15.8234
            26  C8x C    19.9706  -18.6240
            27  C8x C    19.9706  -20.0243
            28  C8x C    21.1833  -20.7245
            29  C8x C    22.3960  -20.0243
            30  C8y C    24.8215  -18.6240
            31  C8x C    24.9681  -20.0200
            32  C8x C    26.3412  -20.3120
            33  N5x N    27.0431  -19.0963
            34  N4y N    26.1038  -18.0531
            35  C1a C    26.3263  -16.7005
            36  X   F    10.2689  -11.6227
            37  O5a O    15.1197  -15.8237
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   20  25 2
            28   21  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   22  29 1
            33   23  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   30  34 1
            38   34  35 1
            39    1  36 1
            40   11  37 2
            41   33  34 1

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