KEGG   DRUG: Patidegib
Entry
D10324                      Drug                                   
Name
Patidegib (USAN/INN);
Saridegib
Formula
C29H48N2O3S
Exact mass
504.3386
Mol weight
504.77
Structure
Simcomp
Class
Antineoplastic
 DG01566  Hedgehog signaling inhibitor
Remark
Chemical structure group: DG01274
Efficacy
Antineoplastic, Smoothened receptor antagonist
Comment
Treatment of basal cell carcinoma
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
   DG01274  Patidegib
    D10324  Patidegib
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Frizzled / Smoothened family
   Smoothened
    SMO
     D10324  Patidegib (USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01566  Hedgehog signaling inhibitor
   DG01274  Patidegib
Other DBs
CAS: 1037210-93-7
PubChem: 163312354
LinkDB
KCF data

ATOM        35
            1   C1x C     8.3300  -17.0100
            2   C1y C     8.3300  -18.4100
            3   C1x C     9.5200  -19.1100
            4   C1y C    10.7800  -18.4100
            5   C1z C    10.7800  -17.0100
            6   C1x C     9.5200  -16.3100
            7   C1x C    11.9700  -19.1100
            8   C1x C    13.1600  -18.4100
            9   C1y C    13.1600  -17.0100
            10  C1y C    11.9700  -16.3100
            11  C1x C    11.9700  -14.9100
            12  C1y C    14.4200  -16.3100
            13  C2y C    14.4200  -14.9100
            14  C2y C    15.5400  -14.0000
            15  C1x C    16.8700  -14.3500
            16  C1z C    17.5000  -15.6100
            17  C1x C    16.8700  -16.8700
            18  C1x C    15.5400  -17.1500
            19  C1a C    15.2600  -12.6000
            20  C1y C    19.6700  -14.9100
            21  C1y C    19.6700  -16.3100
            22  N1x N    20.8600  -17.0100
            23  C1x C    22.1200  -16.3100
            24  C1y C    22.1200  -14.9100
            25  C1x C    20.8600  -14.2100
            26  O2x O    18.3400  -14.4900
            27  C1y C    18.3400  -16.7300
            28  N1b N     7.1147  -19.1051
            29  S4a S     5.9263  -18.4123
            30  C1a C     4.7299  -19.0965
            31  O3c O     5.2263  -17.1998
            32  O3c O     6.9162  -17.4223
            33  C1a C    10.7800  -15.6100
            34  C1a C    17.9120  -18.0630
            35  C1a C    23.3266  -14.2000
BOND        40
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11    9  10 1
            12   11  10 1
            13    9  12 1
            14   12  13 1
            15   11  13 1
            16   15  16 1
            17   16  17 1 #Up
            18   14  15 1
            19   12  18 1
            20   13  14 2
            21   17  18 1
            22   14  19 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   20  26 1
            30   26  16 1
            31   21  27 1
            32   27  16 1
            33    2  28 1 #Down
            34   28  29 1
            35   29  30 1
            36   29  31 2
            37   29  32 2
            38    5  33 1 #Up
            39   27  34 1 #Up
            40   24  35 1 #Down

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