KEGG   DRUG: Ixabepilone
Entry
D04645                      Drug                                   
Name
Ixabepilone (JAN/USAN/INN);
Ixempra (TN)
Product
IXEMPRA (R-Pharm US Operating)
Formula
C27H42N2O5S
Exact mass
506.2814
Mol weight
506.6978
Structure
Simcomp
Class
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
ATC code: L01DC04
Product: D04645<US>
Efficacy
Antineoplastic, Antimitotic
  Disease
Breast cancer [DS:H00031]
Comment
Epothilone B [CPD:C12154] derivative
Depolymerization inhibitor
epothilone
Target
TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
  Pathway
hsa04540  Gap junction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01D CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
    L01DC Other cytotoxic antibiotics
     L01DC04 Ixabepilone
      D04645  Ixabepilone (JAN/USAN/INN) <US>
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D04645  Ixabepilone
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D04645  Ixabepilone (JAN/USAN/INN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D04645
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D04645
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D04645
Other DBs
CAS: 219989-84-1
PubChem: 47206488
ChEBI: 63605
PDB-CCD: GZX[PDBj]
LigandBox: D04645
LinkDB
KCF data

ATOM        35
            1   C1y C    25.4627  -17.4415
            2   C1y C    25.4627  -18.8490
            3   C5x C    26.6816  -19.5527
            4   C1z C    27.9005  -18.8490
            5   C1y C    26.6816  -16.7377
            6   C1y C    29.1194  -19.5527
            7   C1x C    30.3383  -18.8490
            8   C5x C    31.5573  -19.5527
            9   N1x N    32.7761  -18.8490
            10  C1y C    32.7761  -17.4415
            11  C1x C    31.5573  -16.7377
            12  C1x C    29.1194  -15.3303
            13  C1x C    27.9005  -14.6265
            14  C1x C    26.6816  -15.3303
            15  C1y C    31.5573  -15.3303
            16  C1z C    30.3383  -14.6265
            17  C1a C    24.2438  -19.5527
            18  O1a O    29.1194  -20.9602
            19  O5x O    26.6816  -20.9600
            20  O5x O    31.5573  -20.9599
            21  O1a O    24.2438  -16.7377
            22  O2x O    31.5573  -13.9228
            23  C1a C    29.5953  -13.4190
            24  C2c C    33.9991  -16.7354
            25  C1a C    29.1194  -18.1452
            26  C1a C    26.6816  -18.4267
            27  C2b C    35.2030  -17.4306
            28  C1a C    33.9991  -15.3305
            29  C8y C    36.3957  -16.7421
            30  N5x N    37.7093  -17.1781
            31  C8y C    38.5292  -16.0645
            32  S2x S    37.7235  -14.9407
            33  C8x C    36.4056  -15.3597
            34  C1a C    25.6864  -15.7426
            35  C1a C    39.8994  -16.0025
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   12  13 1
            12   13  14 1
            13    5  14 1
            14   11  15 1
            15   15  16 1
            16   16  12 1
            17    2  17 1 #Down
            18    6  18 1 #Down
            19    3  19 2
            20    8  20 2
            21    1  21 1 #Up
            22   16  22 1
            23   15  22 1
            24   16  23 1 #Down
            25   10  24 1 #Up
            26    4  25 1
            27    4  26 1
            28   24  27 2
            29   24  28 1
            30   27  29 1
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 1
            35   29  33 2
            36    5  34 1 #Down
            37   31  35 1

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