KEGG   DRUG: Ibrexafungerp citrate
Entry
D11545                      Drug                                   

Name
Ibrexafungerp citrate (USAN);
Brexafemme (TN)
Product
Formula
C44H67N5O4. C6H8O7
Exact mass
921.5463
Mol weight
922.1574
Structure
Simcomp
Remark
Chemical structure group: DG03047
Product (DG03047): D11545<US>
Efficacy
Antifungal, Cell wall biosynthesis inhibitor
  Disease
Vulvovaginal candidiasis [DS:H00363]
Comment
Treatment of invasive fungal infections due to Candida spp. or Aspergillus spp.
Target
beta-1,3-glucan synthase [KO:K00706]
  Pathway
ko00500  Starch and sucrose metabolism
Brite
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11545
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11545
Other DBs
CAS: 1965291-08-0
PubChem: 384585521
ChEMBL: CHEMBL4298168
LinkDB
KCF data

ATOM        66
            1   C2x C    19.6985  -15.4376
            2   C2y C    19.6985  -16.7648
            3   C1y C    20.8161  -17.4634
            4   C1z C    22.0735  -16.7648
            5   C1z C    22.0735  -15.4376
            6   C1x C    20.8161  -14.7391
            7   C1x C    23.1911  -17.4634
            8   C1x C    24.3088  -16.7648
            9   C1z C    24.3088  -15.4376
            10  C1y C    23.1911  -14.7391
            11  C1c C    25.4264  -14.7391
            12  C1c C    26.6139  -15.4376
            13  C1a C    27.7316  -14.7391
            14  C1a C    26.6139  -16.7648
            15  C1z C    18.5808  -17.4634
            16  C1y C    18.5808  -18.7906
            17  C1x C    19.6985  -19.4192
            18  C1x C    20.8161  -18.7906
            19  C1x C    17.3934  -16.7648
            20  O2x O    16.2059  -17.4634
            21  C1x C    16.2059  -18.7906
            22  C1z C    17.3934  -19.4192
            23  C1a C    25.4264  -13.4119
            24  C1a C    24.3088  -14.1104
            25  C6a C    23.1911  -13.0626
            26  C1a C    22.0735  -14.1104
            27  C1a C    22.0735  -18.0920
            28  C1a C    17.3934  -20.7464
            29  C1x C    17.0441  -15.7869
            30  C1y C    15.0882  -16.6950
            31  C1y C    15.2279  -19.0700
            32  C1b C    12.9926  -19.0700
            33  O2a O    14.1103  -19.6986
            34  C1d C    11.8051  -19.6986
            35  C1d C    10.6875  -19.0700
            36  C1a C    11.1765  -20.8163
            37  N1a N    12.5037  -20.8163
            38  C1a C     9.5698  -19.6986
            39  C1a C    10.6875  -17.6729
            40  C1a C     9.5000  -18.3714
            41  N4y N    13.9706  -16.0663
            42  C8y C    13.8309  -14.6692
            43  N5x N    12.5037  -14.4597
            44  C8x C    11.8051  -15.5773
            45  N5x N    12.7132  -16.5553
            46  C8y C    14.8088  -13.7612
            47  C8x C    16.1360  -14.2501
            48  C8x C    17.1139  -13.2722
            49  N5x N    16.8345  -12.0148
            50  C8x C    15.5073  -11.5957
            51  C8x C    14.5992  -12.5038
            52  O6a O    22.0036  -12.3641
            53  O6a O    24.3088  -12.3641
            54  C1d C    32.3536  -18.1182
            55  C1b C    31.2246  -18.8238
            56  C1b C    33.5532  -18.8238
            57  C6a C    33.0592  -16.9891
            58  O1a O    31.6479  -16.9891
            59  C6a C    30.0250  -18.1887
            60  C6a C    33.5532  -20.2351
            61  O6a O    32.3536  -15.7895
            62  O6a O    34.5411  -16.9891
            63  O6a O    28.7548  -18.8944
            64  O6a O    30.0250  -16.8480
            65  O6a O    34.8939  -21.0113
            66  O6a O    32.3536  -21.0113
BOND        71
            1     1   2 2
            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    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    3  18 1
            21   19  20 1
            22   20  21 1
            23   22  21 1 #Up
            24   16  22 1
            25   11  23 1 #Down
            26    9  24 1 #Down
            27   10  25 1 #Down
            28    5  26 1 #Down
            29    4  27 1 #Up
            30   22  28 1
            31   15  19 1 #Up
            32   15  29 1
            33   29  30 1
            34   22  31 1
            35   31  30 1
            36   32  33 1
            37   31  33 1 #Up
            38   32  34 1
            39   34  35 1
            40   34  36 1 #Up
            41   34  37 1 #Down
            42   35  38 1
            43   35  39 1
            44   35  40 1
            45   30  41 1 #Down
            46   41  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 2
            50   41  45 1
            51   42  46 1
            52   46  47 2
            53   47  48 1
            54   48  49 2
            55   49  50 1
            56   50  51 2
            57   46  51 1
            58   25  52 2
            59   25  53 1
            60   54  55 1
            61   54  56 1
            62   54  57 1
            63   54  58 1
            64   55  59 1
            65   56  60 1
            66   57  61 1
            67   57  62 2
            68   59  63 1
            69   59  64 2
            70   60  65 1
            71   60  66 2

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