KEGG   DRUG: AlisertibHelp
Entry
D10085                      Drug                                   

Name
Alisertib (USAN)
Formula
C27H20ClFN4O4
Exact mass
518.1157
Mol weight
518.9235
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01855
Efficacy
Antineoplastic, Serine/threonine kinase inhibitor
Target
AURKA [HSA:6790] [KO:K11481]
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   Aur family
    AURKA
     D10085  Alisertib (USAN)
BRITE hierarchy
Other DBs
CAS: 1028486-01-2
PubChem: 135626804
ChEMBL: CHEMBL483158
PDB-CCD: A5B[PDBj]
LigandBox: D10085
LinkDB All DBs
KCF data Show

ATOM        37
            1   C8y C    16.8000  -18.6900
            2   C8y C    16.8000  -20.0900
            3   C8x C    15.6100  -20.7900
            4   N5x N    14.3500  -20.0900
            5   C8y C    14.3500  -18.6900
            6   N5x N    15.6100  -17.9900
            7   N1b N    13.1600  -17.9900
            8   C8y C    11.9700  -18.6900
            9   C8x C    11.9700  -20.0900
            10  C8x C    10.7100  -20.7900
            11  C8y C     9.5200  -20.0900
            12  C8y C     9.5200  -18.6900
            13  C8x C    10.7100  -17.9900
            14  C6a C     8.3300  -20.7900
            15  O6a O     7.1400  -20.0900
            16  O2a O     8.3300  -17.9900
            17  C1a C     7.1400  -18.6900
            18  O6a O     8.3300  -22.1900
            19  C8y C    17.9200  -17.7800
            20  C8y C    19.2500  -18.1300
            21  C2y C    19.8800  -19.3900
            22  N2x N    19.2500  -20.6500
            23  C1x C    17.9200  -20.9300
            24  C8y C    21.2800  -19.3900
            25  C8y C    21.9800  -18.2000
            26  C8x C    23.3800  -18.2000
            27  C8x C    24.0800  -19.3900
            28  C8x C    23.3800  -20.5800
            29  C8y C    21.9800  -20.5800
            30  O2a O    21.2800  -17.0100
            31  X   F    21.2800  -21.7700
            32  C1a C    21.9800  -15.8200
            33  C8x C    17.5700  -16.4500
            34  C8x C    18.5500  -15.4000
            35  C8y C    19.8800  -15.7500
            36  C8x C    20.2300  -17.1500
            37  X   Cl   20.8600  -14.7700
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     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   12  16 1
            18   16  17 1
            19   14  18 2
            20   20  21 1
            21   21  22 2
            22   19  20 1
            23    2  23 1
            24    1  19 1
            25   22  23 1
            26   21  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   25  30 1
            34   29  31 1
            35   30  32 1
            36   19  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   20  36 2
            41   35  37 1

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