KEGG   DRUG: Batabulin sodiumHelp
Entry
D03059                      Drug                                   

Name
Batabulin sodium (USAN)
Formula
C13H6F6NO3S. Na
Exact mass
392.987
Mol weight
393.2368
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01412
Efficacy
Antineoplastic, Tubulin polymerization inhibitor
Comment
Treatment of various refractory cancers, including hepatocellular carcinoma, breast, colon and non-small cell lung cancer
Target
  Pathway
hsa04540  Gap junction
Brite
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D03059  Batabulin sodium (USAN)
BRITE hierarchy
Other DBs
CAS: 195533-98-3
PubChem: 17397214
ChEMBL: CHEMBL2105902
LigandBox: D03059
LinkDB All DBs
KCF data Show

ATOM        25
            1   C8y C    20.9568  -17.4172
            2   O2a O    22.1407  -18.1136
            3   C8x C    20.9568  -15.9547
            4   C8y C    19.7032  -18.1136
            5   C1a C    23.3247  -17.4172
            6   C8x C    19.7032  -15.2582
            7   C8x C    18.5193  -17.4172
            8   C8y C    18.5193  -15.9547
            9   N1b N    17.3354  -15.2582 #-
            10  S4a S    16.0818  -15.9547
            11  C8y C    14.8979  -15.2582
            12  O3c O    17.3354  -16.7207
            13  O3c O    15.0372  -16.7207
            14  X   F    19.6862  -19.5299
            15  C8y C    14.9092  -13.8600
            16  C8y C    13.7025  -13.1502
            17  C8y C    12.4845  -13.8403
            18  C8y C    12.4731  -15.2385
            19  C8y C    13.6798  -15.9483
            20  X   F    13.6685  -17.3599
            21  X   F    11.2358  -15.9392
            22  X   F    11.2686  -13.1248
            23  X   F    13.7140  -11.7600
            24  X   F    16.1279  -13.1696
            25  Z   Na   27.0900  -17.2900 #+
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   10  13 2
            13    7   8 2
            14    4  14 1
            15   11  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   11  19 1
            21   19  20 1
            22   18  21 1
            23   17  22 1
            24   16  23 1
            25   15  24 1

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