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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:41:01 UTC

Update Date

2021-09-26 22:57:27 UTC

HMDB ID

HMDB0247649

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dactolisib

Description

Dactolisib, also known as BEZ235, belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review a significant number of articles have been published on Dactolisib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dactolisib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dactolisib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310201622372D          

 36 41  0  0  0  0            999 V2000
    0.4402    5.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    4.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    3.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    4.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904    3.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    5.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593    5.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153    5.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    6.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 27 36  2  0  0  0  0
M  END

HMDB0247649
     RDKit          3D
Dactolisib
 59 64  0  0  0  0  0  0  0  0999 V2000
   -3.0576   -5.1872   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -4.0663   -1.6798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -2.8045   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -2.3126   -1.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.0671   -1.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.7242   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    0.4377   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    1.6667   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    1.7371    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.9434    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    4.0733   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    2.5803    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    3.3382    2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    3.6473    3.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    0.5521    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -0.6348    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -2.9149   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -2.7653   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -1.4841   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -1.4094    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -0.1574    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894   -0.1663    1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    0.9037    1.8843 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    2.0831    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    3.1327    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452    4.3328    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    4.4034   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    3.3128   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    2.1226    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.0141   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -2.5574    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -3.7693    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -3.8850   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -5.1002   -0.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -5.2624   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -4.1839   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -4.7997   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -6.0451   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -5.5697   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    0.3980   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    2.5740   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    4.8606    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    4.5430   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442    3.7616   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230    1.6426    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385    2.4230    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317    3.3668    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    0.6391    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -1.5463    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.6068   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -1.0893    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4459    3.0731    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    5.1718    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    5.3240   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    3.3847   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    1.0721   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -2.4701    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -4.6767    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -6.2596   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  3  0
  9 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36  2  1  0
 16  6  1  0
 36 17  1  0
 33 18  1  0
 30 21  1  0
 29 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 40  1  0
  8 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 19 50  1  0
 22 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 35 59  1  0
M  END


  Mrv1652310201622372D          

 36 41  0  0  0  0            999 V2000
    0.4402    5.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    4.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    3.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    4.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904    3.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    5.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593    5.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153    5.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    6.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 27 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247649

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)N(C2=C1C=NC1=CC=C(C=C21)C1=CN=C2C=CC=CC2=C1)C1=CC=C(C=C1)C(C)(C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3

> <INCHI_KEY>
JOGKUKXHTYWRGZ-UHFFFAOYSA-N

> <FORMULA>
C30H23N5O

> <MOLECULAR_WEIGHT>
469.548

> <EXACT_MASS>
469.190260381

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
51.349255800368084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)-1H,2H,3H-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
5.650599006666667

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.070342493234384

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
138.34539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247649
     RDKit          3D
Dactolisib
 59 64  0  0  0  0  0  0  0  0999 V2000
   -3.0576   -5.1872   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -4.0663   -1.6798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -2.8045   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -2.3126   -1.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.0671   -1.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.7242   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    0.4377   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    1.6667   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    1.7371    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.9434    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    4.0733   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    2.5803    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    3.3382    2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    3.6473    3.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    0.5521    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -0.6348    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -2.9149   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -2.7653   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -1.4841   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -1.4094    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -0.1574    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894   -0.1663    1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    0.9037    1.8843 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    2.0831    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    3.1327    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452    4.3328    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    4.4034   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    3.3128   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    2.1226    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.0141   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -2.5574    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -3.7693    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -3.8850   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -5.1002   -0.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -5.2624   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -4.1839   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -4.7997   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -6.0451   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -5.5697   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    0.3980   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    2.5740   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    4.8606    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    4.5430   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442    3.7616   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230    1.6426    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385    2.4230    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317    3.3668    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    0.6391    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -1.5463    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.6068   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -1.0893    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4459    3.0731    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    5.1718    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    5.3240   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    3.3847   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    1.0721   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -2.4701    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -4.6767    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -6.2596   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  3  0
  9 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36  2  1  0
 16  6  1  0
 36 17  1  0
 33 18  1  0
 30 21  1  0
 29 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 40  1  0
  8 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 19 50  1  0
 22 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 35 59  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       0.822   9.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.501   8.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.181   6.713   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.008   7.900   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.514   7.579   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.005   8.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.035   7.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.542   7.716   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.018   9.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.987  10.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.481  10.005   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -5.524   9.500   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -9.336   6.930   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -7.682  10.746   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -6.150  10.907   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.380  12.241   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.712  11.891   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   24                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   13   23                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   12   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   16   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   27                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

COMPND    HMDB0247649
HETATM    1  C1  UNL     1      -3.058  -5.187  -2.181  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.269  -4.066  -1.680  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.611  -2.805  -1.538  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.712  -2.313  -1.822  1.00  0.00           O  
HETATM    5  N2  UNL     1      -1.551  -2.067  -1.010  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.781  -0.724  -0.615  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.674   0.438  -1.299  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.176   1.667  -0.817  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.797   1.737   0.392  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.469   2.943   0.950  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.553   4.073  -0.040  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.937   2.580   1.283  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.789   3.338   2.182  1.00  0.00           C  
HETATM   14  N3  UNL     1      -2.271   3.647   3.159  1.00  0.00           N  
HETATM   15  C11 UNL     1      -2.910   0.552   1.123  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.432  -0.635   0.660  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.586  -2.915  -0.858  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.717  -2.765  -0.376  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.186  -1.484  -0.037  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.493  -1.409   0.353  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.198  -0.157   0.656  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.189  -0.166   1.631  1.00  0.00           C  
HETATM   23  N4  UNL     1       4.973   0.904   1.884  1.00  0.00           N  
HETATM   24  C19 UNL     1       4.842   2.083   1.200  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.666   3.133   1.490  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.545   4.333   0.792  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.575   4.403  -0.185  1.00  0.00           C  
HETATM   28  C23 UNL     1       3.746   3.313  -0.460  1.00  0.00           C  
HETATM   29  C24 UNL     1       3.859   2.123   0.225  1.00  0.00           C  
HETATM   30  C25 UNL     1       3.054   1.014  -0.035  1.00  0.00           C  
HETATM   31  C26 UNL     1       3.312  -2.557   0.417  1.00  0.00           C  
HETATM   32  C27 UNL     1       2.823  -3.769   0.089  1.00  0.00           C  
HETATM   33  C28 UNL     1       1.508  -3.885  -0.319  1.00  0.00           C  
HETATM   34  N5  UNL     1       1.069  -5.100  -0.715  1.00  0.00           N  
HETATM   35  C29 UNL     1      -0.171  -5.262  -1.185  1.00  0.00           C  
HETATM   36  C30 UNL     1      -1.008  -4.184  -1.262  1.00  0.00           C  
HETATM   37  H1  UNL     1      -3.548  -4.800  -3.103  1.00  0.00           H  
HETATM   38  H2  UNL     1      -2.394  -6.045  -2.463  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.727  -5.570  -1.403  1.00  0.00           H  
HETATM   40  H4  UNL     1      -1.179   0.398  -2.267  1.00  0.00           H  
HETATM   41  H5  UNL     1      -2.058   2.574  -1.406  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.215   4.861   0.447  1.00  0.00           H  
HETATM   43  H7  UNL     1      -2.568   4.543  -0.123  1.00  0.00           H  
HETATM   44  H8  UNL     1      -4.044   3.762  -0.976  1.00  0.00           H  
HETATM   45  H9  UNL     1      -5.223   1.643   0.716  1.00  0.00           H  
HETATM   46  H10 UNL     1      -5.039   2.423   2.348  1.00  0.00           H  
HETATM   47  H11 UNL     1      -5.632   3.367   0.926  1.00  0.00           H  
HETATM   48  H12 UNL     1      -3.396   0.639   2.084  1.00  0.00           H  
HETATM   49  H13 UNL     1      -2.518  -1.546   1.227  1.00  0.00           H  
HETATM   50  H14 UNL     1       0.595  -0.607  -0.076  1.00  0.00           H  
HETATM   51  H15 UNL     1       4.295  -1.089   2.177  1.00  0.00           H  
HETATM   52  H16 UNL     1       6.446   3.073   2.264  1.00  0.00           H  
HETATM   53  H17 UNL     1       6.186   5.172   1.002  1.00  0.00           H  
HETATM   54  H18 UNL     1       4.474   5.324  -0.731  1.00  0.00           H  
HETATM   55  H19 UNL     1       2.979   3.385  -1.233  1.00  0.00           H  
HETATM   56  H20 UNL     1       2.300   1.072  -0.813  1.00  0.00           H  
HETATM   57  H21 UNL     1       4.327  -2.470   0.740  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.441  -4.677   0.135  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.504  -6.260  -1.522  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   36
CONECT    3    4    4    5
CONECT    5    6   17
CONECT    6    7    7   16
CONECT    7    8   40
CONECT    8    9    9   41
CONECT    9   10   15
CONECT   10   11   12   13
CONECT   11   42   43   44
CONECT   12   45   46   47
CONECT   13   14   14   14
CONECT   15   16   16   48
CONECT   16   49
CONECT   17   18   18   36
CONECT   18   19   33
CONECT   19   20   20   50
CONECT   20   21   31
CONECT   21   22   22   30
CONECT   22   23   51
CONECT   23   24   24
CONECT   24   25   29
CONECT   25   26   26   52
CONECT   26   27   53
CONECT   27   28   28   54
CONECT   28   29   55
CONECT   29   30   30
CONECT   30   56
CONECT   31   32   32   57
CONECT   32   33   58
CONECT   33   34   34
CONECT   34   35
CONECT   35   36   36   59
END

HMDB0247649
     RDKit          3D
Dactolisib
 59 64  0  0  0  0  0  0  0  0999 V2000
   -3.0576   -5.1872   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -4.0663   -1.6798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -2.8045   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -2.3126   -1.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.0671   -1.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.7242   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    0.4377   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    1.6667   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    1.7371    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.9434    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    4.0733   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    2.5803    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    3.3382    2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    3.6473    3.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    0.5521    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -0.6348    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -2.9149   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -2.7653   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -1.4841   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -1.4094    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -0.1574    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894   -0.1663    1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    0.9037    1.8843 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    2.0831    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    3.1327    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452    4.3328    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    4.4034   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    3.3128   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    2.1226    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.0141   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -2.5574    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -3.7693    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -3.8850   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -5.1002   -0.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -5.2624   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -4.1839   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -4.7997   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -6.0451   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -5.5697   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    0.3980   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    2.5740   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    4.8606    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    4.5430   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442    3.7616   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230    1.6426    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385    2.4230    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317    3.3668    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    0.6391    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -1.5463    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.6068   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -1.0893    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4459    3.0731    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    5.1718    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    5.3240   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    3.3847   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    1.0721   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -2.4701    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -4.6767    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -6.2596   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  3  0
  9 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36  2  1  0
 16  6  1  0
 36 17  1  0
 33 18  1  0
 30 21  1  0
 29 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 40  1  0
  8 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 19 50  1  0
 22 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 35 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BEZ 235	ChEBI
BEZ-235	ChEBI
BEZ235	ChEBI
NVP BEZ235	ChEBI
NVP-BEZ 235	ChEBI
NVP-BEZ235	ChEBI
NVPBEZ235	ChEBI
BEZ-235Dactolisib	HMDB
NVP-BEZ235-NX	HMDB
2-Methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo(4,5-c)quinolin-1-yl)phenyl)propanenitrile	HMDB
2-Methyl-2-(4-(3-methyl-2-oxo-8-quinolin-3-yl-2,3-dihydro-1H-imidazo(4,5-c)quinolin-1-yl)phenyl)propanenitrile	HMDB
Dactolisib	MeSH

Chemical Formula

C₃₀H₂₃N₅O

Average Molecular Weight

469.548

Monoisotopic Molecular Weight

469.190260381

IUPAC Name

2-methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)-1H,2H,3H-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile

Traditional Name

2-methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile

CAS Registry Number

Not Available

SMILES

CN1C(=O)N(C2=C1C=NC1=CC=C(C=C21)C1=CN=C2C=CC=CC2=C1)C1=CC=C(C=C1)C(C)(C)C#N

InChI Identifier

InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3

InChI Key

JOGKUKXHTYWRGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
Imidazoquinoline
1-phenylimidazole
Imidazopyridine
Phenylpropane
Imidazo-[4,5-c]pyridine
Pyridinone
Monocyclic benzene moiety
N-substituted imidazole
Pyridine
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Urea
Nitrile
Carbonitrile
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinolines (CHEBI:71952 )
ureas (CHEBI:71952 )
nitrile (CHEBI:71952 )
ring assembly (CHEBI:71952 )
imidazoquinoline (CHEBI:71952 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.65	ALOGPS
logP	5.65	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	4.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	73.12 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	138.35 m³·mol⁻¹	ChemAxon
Polarizability	51.35 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	234.643	30932474
DeepCCS	[M+Na]+	210.067	30932474
AllCCS	[M+H]+	218.1	32859911
AllCCS	[M+H-H2O]+	215.9	32859911
AllCCS	[M+NH4]+	220.2	32859911
AllCCS	[M+Na]+	220.8	32859911
AllCCS	[M-H]-	203.2	32859911
AllCCS	[M+Na-2H]-	202.7	32859911
AllCCS	[M+HCOO]-	202.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dactolisib	CN1C(=O)N(C2=C1C=NC1=CC=C(C=C21)C1=CN=C2C=CC=CC2=C1)C1=CC=C(C=C1)C(C)(C)C#N	5455.4	Standard polar	33892256
Dactolisib	CN1C(=O)N(C2=C1C=NC1=CC=C(C=C21)C1=CN=C2C=CC=CC2=C1)C1=CC=C(C=C1)C(C)(C)C#N	3880.0	Standard non polar	33892256
Dactolisib	CN1C(=O)N(C2=C1C=NC1=CC=C(C=C21)C1=CN=C2C=CC=CC2=C1)C1=CC=C(C=C1)C(C)(C)C#N	4743.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dactolisib GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0071900000-2a53a1ac553fa3787527	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactolisib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactolisib 10V, Positive-QTOF	splash10-00di-0000900000-a89755fd317f04089f02	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactolisib 20V, Positive-QTOF	splash10-00di-0000900000-873da1918b939fb4b901	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactolisib 40V, Positive-QTOF	splash10-057i-2583900000-ae0787cce4ef95170ad1	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactolisib 10V, Negative-QTOF	splash10-014i-0000900000-8e339c81d53178110986	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactolisib 20V, Negative-QTOF	splash10-014i-0000900000-64269223abab82fd0fcf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactolisib 40V, Negative-QTOF	splash10-0v03-1105900000-fe4f10fd1c5d507d549b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactolisib 10V, Positive-QTOF	splash10-00di-0000900000-d9b65992022b1cc3f0ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactolisib 20V, Positive-QTOF	splash10-00di-0000900000-013a8b1584025ef6b750	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactolisib 40V, Positive-QTOF	splash10-0006-0013900000-5a042c0c81f564331272	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactolisib 10V, Negative-QTOF	splash10-014i-0000900000-c524589e49ed067deadb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactolisib 20V, Negative-QTOF	splash10-014i-0000900000-dbdb99d69bd561b1fda1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactolisib 40V, Negative-QTOF	splash10-0fkc-0004900000-49f64e8e06ac850d955f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11651

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10151099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dactolisib

METLIN ID

Not Available

PubChem Compound

11977753

PDB ID

Not Available

ChEBI ID

71952

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dactolisib (HMDB0247649)

MOL for HMDB0247649 (Dactolisib)

3D MOL for HMDB0247649 (Dactolisib)

3D SDF for HMDB0247649 (Dactolisib)

3D-SDF for HMDB0247649 (Dactolisib)

PDB for HMDB0247649 (Dactolisib)

3D PDB for HMDB0247649 (Dactolisib)

SMILES for HMDB0247649 (Dactolisib)

INCHI for HMDB0247649 (Dactolisib)

Structure for HMDB0247649 (Dactolisib)

3D Structure for HMDB0247649 (Dactolisib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra