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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:00:01 UTC

Update Date

2021-09-26 23:02:33 UTC

HMDB ID

HMDB0250854

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Danusertib

Description

Danusertib belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on Danusertib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Danusertib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Danusertib 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

  Mrv1652309112110002D          

 35 39  0  0  0  0            999 V2000
   -2.8465    6.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    5.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    4.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    4.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    5.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    2.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    0.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  8 13  1  0  0  0  0
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 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0250854
     RDKit          3D
Danusertib
 65 69  0  0  0  0  0  0  0  0999 V2000
   -4.6527    1.6617   -2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730    0.6409   -1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    0.6358   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9440    0.9740    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0233    1.1325    1.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176    1.1403    1.6937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    1.4805    3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    1.2971    3.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    1.3087    4.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.0416    3.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.8519    2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.5406    1.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.4174    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    0.5775    3.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    0.1100    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.1495    2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866   -0.4378    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -0.4844   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -0.7901   -0.9267 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -1.2878   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931   -0.1963   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776    0.4781   -1.7543 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2297    0.6819   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7495   -0.6120   -2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29  6  1  0
 35 30  1  0
 28  8  2  0
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 25 19  1  0
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M  END

  Mrv1652309112110002D          

 35 39  0  0  0  0            999 V2000
   -2.8465    6.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    5.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    4.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    4.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    5.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250854

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(C(=O)N1CC2=C(C1)C(NC(=O)C1=CC=C(C=C1)N1CCN(C)CC1)=NN2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)

> <INCHI_KEY>
XKFTZKGMDDZMJI-UHFFFAOYSA-N

> <FORMULA>
C26H30N6O3

> <MOLECULAR_WEIGHT>
474.565

> <EXACT_MASS>
474.23793885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.340294297672735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[5-(2-methoxy-2-phenylacetyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.5207629736666664

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.17140617892954

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.160206405118252

> <JCHEM_PKA_STRONGEST_BASIC>
7.7377380583942985

> <JCHEM_POLAR_SURFACE_AREA>
93.8

> <JCHEM_REFRACTIVITY>
138.1284

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-(2-methoxy-2-phenylacetyl)-1H,4H,6H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250854
     RDKit          3D
Danusertib
 65 69  0  0  0  0  0  0  0  0999 V2000
   -4.6527    1.6617   -2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730    0.6409   -1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    0.6358   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9440    0.9740    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0233    1.1325    1.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176    1.1403    1.6937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    1.4805    3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    1.2971    3.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    1.3087    4.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.0416    3.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.8519    2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.5406    1.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.4174    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    0.5775    3.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    0.1100    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.1495    2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866   -0.4378    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -0.4844   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -0.7901   -0.9267 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -1.2878   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931   -0.1963   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776    0.4781   -1.7543 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2297    0.6819   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793   -0.3093   -2.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -0.6120   -2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -0.2238   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    0.0689    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    1.0111    2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    0.9822    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7261   -0.6246   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312   -1.0766   -2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4781   -2.2736   -2.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0156   -3.0035   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9106   -2.5548   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717   -1.3780    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954    2.6246   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    1.6295   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    1.6288   -2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966    1.4730   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    2.5478    3.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427    0.8441    3.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    1.4915    5.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    0.4191    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -0.1167    3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -0.6278    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335   -2.1338   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745   -1.6870    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.5971   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7909    0.5589    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2862    1.5059   -2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5817   -0.2923   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9216    0.9133   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369    0.3085   -3.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629   -1.2087   -2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    0.1665   -2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -1.5737   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046   -0.2525   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    0.2688   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -0.0243    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    1.8206    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4142   -0.5166   -2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5637   -2.6318   -3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5343   -3.9538   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3442   -3.1444    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2076   -1.0711    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 29  6  1  0
 35 30  1  0
 28  8  2  0
 27 15  1  0
 25 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.313  12.037   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.838  10.573   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.331  10.252   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.855   8.788   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.886   7.643   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.392   7.964   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.868   9.428   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.410   6.179   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.904   5.859   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.964   3.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.440   5.034   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.013   0.640   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.476   1.465   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.905  -1.246   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -0.000  -2.492   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.834  -1.246   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.374  -1.246   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.144  -2.580   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.144   0.088   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.684   0.088   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.454   1.421   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.994   1.421   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.764   0.088   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.994  -1.246   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.454  -1.246   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.374   1.421   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.144   2.755   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   20                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   27   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0250854
HETATM    1  C1  UNL     1      -4.653   1.662  -2.024  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.773   0.641  -1.081  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.024   0.636  -0.459  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.944   0.974   0.974  1.00  0.00           C  
HETATM    5  O2  UNL     1      -7.023   1.133   1.633  1.00  0.00           O  
HETATM    6  N1  UNL     1      -4.718   1.140   1.694  1.00  0.00           N  
HETATM    7  C4  UNL     1      -4.599   1.480   3.099  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.166   1.297   3.404  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.268   1.309   4.418  1.00  0.00           N  
HETATM   10  N3  UNL     1      -1.071   1.042   3.925  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.154   0.852   2.600  1.00  0.00           C  
HETATM   12  N4  UNL     1      -0.065   0.541   1.699  1.00  0.00           N  
HETATM   13  C7  UNL     1       1.230   0.417   2.252  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.401   0.577   3.493  1.00  0.00           O  
HETATM   15  C8  UNL     1       2.370   0.110   1.426  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.601  -0.149   2.036  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.687  -0.438   1.245  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.622  -0.484  -0.127  1.00  0.00           C  
HETATM   19  N5  UNL     1       5.747  -0.790  -0.927  1.00  0.00           N  
HETATM   20  C12 UNL     1       6.954  -1.288  -0.327  1.00  0.00           C  
HETATM   21  C13 UNL     1       7.993  -0.196  -0.477  1.00  0.00           C  
HETATM   22  N6  UNL     1       7.878   0.478  -1.754  1.00  0.00           N  
HETATM   23  C14 UNL     1       9.230   0.682  -2.244  1.00  0.00           C  
HETATM   24  C15 UNL     1       7.179  -0.309  -2.748  1.00  0.00           C  
HETATM   25  C16 UNL     1       5.750  -0.612  -2.359  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.394  -0.224  -0.704  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.284   0.069   0.057  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.464   1.011   2.271  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.410   0.982   1.103  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.726  -0.625  -0.730  1.00  0.00           C  
HETATM   31  C22 UNL     1      -6.831  -1.077  -2.030  1.00  0.00           C  
HETATM   32  C23 UNL     1      -7.478  -2.274  -2.341  1.00  0.00           C  
HETATM   33  C24 UNL     1      -8.016  -3.004  -1.314  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.911  -2.555  -0.026  1.00  0.00           C  
HETATM   35  C26 UNL     1      -7.272  -1.378   0.256  1.00  0.00           C  
HETATM   36  H1  UNL     1      -4.795   2.625  -1.466  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.437   1.629  -2.803  1.00  0.00           H  
HETATM   38  H3  UNL     1      -3.657   1.629  -2.501  1.00  0.00           H  
HETATM   39  H4  UNL     1      -6.597   1.473  -0.947  1.00  0.00           H  
HETATM   40  H5  UNL     1      -4.857   2.548   3.254  1.00  0.00           H  
HETATM   41  H6  UNL     1      -5.243   0.844   3.723  1.00  0.00           H  
HETATM   42  H7  UNL     1      -2.457   1.491   5.413  1.00  0.00           H  
HETATM   43  H8  UNL     1      -0.279   0.419   0.673  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.669  -0.117   3.120  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.626  -0.628   1.783  1.00  0.00           H  
HETATM   46  H11 UNL     1       7.333  -2.134  -0.983  1.00  0.00           H  
HETATM   47  H12 UNL     1       6.875  -1.687   0.676  1.00  0.00           H  
HETATM   48  H13 UNL     1       9.000  -0.597  -0.307  1.00  0.00           H  
HETATM   49  H14 UNL     1       7.791   0.559   0.310  1.00  0.00           H  
HETATM   50  H15 UNL     1       9.286   1.506  -2.978  1.00  0.00           H  
HETATM   51  H16 UNL     1       9.582  -0.292  -2.641  1.00  0.00           H  
HETATM   52  H17 UNL     1       9.922   0.913  -1.384  1.00  0.00           H  
HETATM   53  H18 UNL     1       7.137   0.308  -3.667  1.00  0.00           H  
HETATM   54  H19 UNL     1       7.763  -1.209  -2.971  1.00  0.00           H  
HETATM   55  H20 UNL     1       5.047   0.167  -2.715  1.00  0.00           H  
HETATM   56  H21 UNL     1       5.475  -1.574  -2.826  1.00  0.00           H  
HETATM   57  H22 UNL     1       3.305  -0.252  -1.775  1.00  0.00           H  
HETATM   58  H23 UNL     1       1.335   0.269  -0.463  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.340  -0.024   0.604  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.175   1.821   0.445  1.00  0.00           H  
HETATM   61  H26 UNL     1      -6.414  -0.517  -2.850  1.00  0.00           H  
HETATM   62  H27 UNL     1      -7.564  -2.632  -3.352  1.00  0.00           H  
HETATM   63  H28 UNL     1      -8.534  -3.954  -1.517  1.00  0.00           H  
HETATM   64  H29 UNL     1      -8.344  -3.144   0.798  1.00  0.00           H  
HETATM   65  H30 UNL     1      -7.208  -1.071   1.282  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4   30   39
CONECT    4    5    5    6
CONECT    6    7   29
CONECT    7    8   40   41
CONECT    8    9   28   28
CONECT    9   10   42
CONECT   10   11   11
CONECT   11   12   28
CONECT   12   13   43
CONECT   13   14   14   15
CONECT   15   16   16   27
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   19   26
CONECT   19   20   25
CONECT   20   21   46   47
CONECT   21   22   48   49
CONECT   22   23   24
CONECT   23   50   51   52
CONECT   24   25   53   54
CONECT   25   55   56
CONECT   26   27   27   57
CONECT   27   58
CONECT   28   29
CONECT   29   59   60
CONECT   30   31   31   35
CONECT   31   32   61
CONECT   32   33   33   62
CONECT   33   34   63
CONECT   34   35   35   64
CONECT   35   65
END

HMDB0250854
     RDKit          3D
Danusertib
 65 69  0  0  0  0  0  0  0  0999 V2000
   -4.6527    1.6617   -2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730    0.6409   -1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    0.6358   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9440    0.9740    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0233    1.1325    1.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176    1.1403    1.6937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    1.4805    3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    1.2971    3.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    1.3087    4.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.0416    3.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.8519    2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.5406    1.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.4174    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    0.5775    3.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    0.1100    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.1495    2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866   -0.4378    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -0.4844   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -0.7901   -0.9267 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -1.2878   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931   -0.1963   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776    0.4781   -1.7543 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2297    0.6819   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793   -0.3093   -2.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -0.6120   -2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -0.2238   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    0.0689    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    1.0111    2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    0.9822    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7261   -0.6246   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312   -1.0766   -2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4781   -2.2736   -2.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0156   -3.0035   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9106   -2.5548   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717   -1.3780    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954    2.6246   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    1.6295   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    1.6288   -2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966    1.4730   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    2.5478    3.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427    0.8441    3.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    1.4915    5.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    0.4191    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -0.1167    3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -0.6278    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335   -2.1338   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745   -1.6870    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.5971   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7909    0.5589    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2862    1.5059   -2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5817   -0.2923   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9216    0.9133   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369    0.3085   -3.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629   -1.2087   -2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    0.1665   -2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -1.5737   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046   -0.2525   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    0.2688   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -0.0243    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    1.8206    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4142   -0.5166   -2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5637   -2.6318   -3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5343   -3.9538   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3442   -3.1444    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2076   -1.0711    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 29  6  1  0
 35 30  1  0
 28  8  2  0
 27 15  1  0
 25 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀N₆O₃

Average Molecular Weight

474.565

Monoisotopic Molecular Weight

474.23793885

IUPAC Name

N-[5-(2-methoxy-2-phenylacetyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

Traditional Name

N-[5-(2-methoxy-2-phenylacetyl)-1H,4H,6H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

CAS Registry Number

Not Available

SMILES

COC(C(=O)N1CC2=C(C1)C(NC(=O)C1=CC=C(C=C1)N1CCN(C)CC1)=NN2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)

InChI Key

XKFTZKGMDDZMJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Aminobenzoic acid or derivatives
Phenylacetamide
Benzamide
Benzoic acid or derivatives
Benzylether
Benzoyl
Aniline or substituted anilines
Dialkylarylamine
Pyrrolopyrazole
Tertiary aliphatic/aromatic amine
N-alkylpiperazine
N-methylpiperazine
Monocyclic benzene moiety
Imidolactam
Benzenoid
Pyrrole
Pyrazole
Tertiary carboxylic acid amide
Azole
Heteroaromatic compound
Tertiary aliphatic amine
Secondary carboxylic acid amide
Amino acid or derivatives
Tertiary amine
Carboxamide group
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0250854)

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	2.61	ALOGPS
logP	2.52	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	7.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.8 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.13 m³·mol⁻¹	ChemAxon
Polarizability	53.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.941	30932474
DeepCCS	[M-H]-	203.546	30932474
DeepCCS	[M-2H]-	236.429	30932474
DeepCCS	[M+Na]+	211.854	30932474
AllCCS	[M+H]+	216.5	32859911
AllCCS	[M+H-H2O]+	214.6	32859911
AllCCS	[M+NH4]+	218.2	32859911
AllCCS	[M+Na]+	218.7	32859911
AllCCS	[M-H]-	207.9	32859911
AllCCS	[M+Na-2H]-	208.8	32859911
AllCCS	[M+HCOO]-	209.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Danusertib	COC(C(=O)N1CC2=C(C1)C(NC(=O)C1=CC=C(C=C1)N1CCN(C)CC1)=NN2)C1=CC=CC=C1	4645.2	Standard polar	33892256
Danusertib	COC(C(=O)N1CC2=C(C1)C(NC(=O)C1=CC=C(C=C1)N1CCN(C)CC1)=NN2)C1=CC=CC=C1	4182.4	Standard non polar	33892256
Danusertib	COC(C(=O)N1CC2=C(C1)C(NC(=O)C1=CC=C(C=C1)N1CCN(C)CC1)=NN2)C1=CC=CC=C1	4750.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Danusertib,1TMS,isomer #1	COC(C(=O)N1CC2=C(C1)C(N(C(=O)C1=CC=C(N3CCN(C)CC3)C=C1)[Si](C)(C)C)=N[NH]2)C1=CC=CC=C1	4224.6	Semi standard non polar	33892256
Danusertib,1TMS,isomer #1	COC(C(=O)N1CC2=C(C1)C(N(C(=O)C1=CC=C(N3CCN(C)CC3)C=C1)[Si](C)(C)C)=N[NH]2)C1=CC=CC=C1	3733.7	Standard non polar	33892256
Danusertib,1TMS,isomer #1	COC(C(=O)N1CC2=C(C1)C(N(C(=O)C1=CC=C(N3CCN(C)CC3)C=C1)[Si](C)(C)C)=N[NH]2)C1=CC=CC=C1	5321.2	Standard polar	33892256
Danusertib,1TMS,isomer #2	COC(C(=O)N1CC2=C(C1)N([Si](C)(C)C)N=C2NC(=O)C1=CC=C(N2CCN(C)CC2)C=C1)C1=CC=CC=C1	4434.7	Semi standard non polar	33892256
Danusertib,1TMS,isomer #2	COC(C(=O)N1CC2=C(C1)N([Si](C)(C)C)N=C2NC(=O)C1=CC=C(N2CCN(C)CC2)C=C1)C1=CC=CC=C1	3799.0	Standard non polar	33892256
Danusertib,1TMS,isomer #2	COC(C(=O)N1CC2=C(C1)N([Si](C)(C)C)N=C2NC(=O)C1=CC=C(N2CCN(C)CC2)C=C1)C1=CC=CC=C1	5409.3	Standard polar	33892256
Danusertib,2TMS,isomer #1	COC(C(=O)N1CC2=C(C1)N([Si](C)(C)C)N=C2N(C(=O)C1=CC=C(N2CCN(C)CC2)C=C1)[Si](C)(C)C)C1=CC=CC=C1	4196.1	Semi standard non polar	33892256
Danusertib,2TMS,isomer #1	COC(C(=O)N1CC2=C(C1)N([Si](C)(C)C)N=C2N(C(=O)C1=CC=C(N2CCN(C)CC2)C=C1)[Si](C)(C)C)C1=CC=CC=C1	3733.2	Standard non polar	33892256
Danusertib,2TMS,isomer #1	COC(C(=O)N1CC2=C(C1)N([Si](C)(C)C)N=C2N(C(=O)C1=CC=C(N2CCN(C)CC2)C=C1)[Si](C)(C)C)C1=CC=CC=C1	5107.2	Standard polar	33892256
Danusertib,1TBDMS,isomer #1	COC(C(=O)N1CC2=C(C1)C(N(C(=O)C1=CC=C(N3CCN(C)CC3)C=C1)[Si](C)(C)C(C)(C)C)=N[NH]2)C1=CC=CC=C1	4443.5	Semi standard non polar	33892256
Danusertib,1TBDMS,isomer #1	COC(C(=O)N1CC2=C(C1)C(N(C(=O)C1=CC=C(N3CCN(C)CC3)C=C1)[Si](C)(C)C(C)(C)C)=N[NH]2)C1=CC=CC=C1	3955.7	Standard non polar	33892256
Danusertib,1TBDMS,isomer #1	COC(C(=O)N1CC2=C(C1)C(N(C(=O)C1=CC=C(N3CCN(C)CC3)C=C1)[Si](C)(C)C(C)(C)C)=N[NH]2)C1=CC=CC=C1	5361.6	Standard polar	33892256
Danusertib,1TBDMS,isomer #2	COC(C(=O)N1CC2=C(C1)N([Si](C)(C)C(C)(C)C)N=C2NC(=O)C1=CC=C(N2CCN(C)CC2)C=C1)C1=CC=CC=C1	4619.0	Semi standard non polar	33892256
Danusertib,1TBDMS,isomer #2	COC(C(=O)N1CC2=C(C1)N([Si](C)(C)C(C)(C)C)N=C2NC(=O)C1=CC=C(N2CCN(C)CC2)C=C1)C1=CC=CC=C1	4005.8	Standard non polar	33892256
Danusertib,1TBDMS,isomer #2	COC(C(=O)N1CC2=C(C1)N([Si](C)(C)C(C)(C)C)N=C2NC(=O)C1=CC=C(N2CCN(C)CC2)C=C1)C1=CC=CC=C1	5414.7	Standard polar	33892256
Danusertib,2TBDMS,isomer #1	COC(C(=O)N1CC2=C(C1)N([Si](C)(C)C(C)(C)C)N=C2N(C(=O)C1=CC=C(N2CCN(C)CC2)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4542.6	Semi standard non polar	33892256
Danusertib,2TBDMS,isomer #1	COC(C(=O)N1CC2=C(C1)N([Si](C)(C)C(C)(C)C)N=C2N(C(=O)C1=CC=C(N2CCN(C)CC2)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4153.1	Standard non polar	33892256
Danusertib,2TBDMS,isomer #1	COC(C(=O)N1CC2=C(C1)N([Si](C)(C)C(C)(C)C)N=C2N(C(=O)C1=CC=C(N2CCN(C)CC2)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	5135.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Danusertib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fkc-7943300000-675f4ecd33d2c167de12	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Danusertib 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 - Danusertib 10V, Positive-QTOF	splash10-002f-0000900000-ab14b73cd87e6c10b5ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danusertib 20V, Positive-QTOF	splash10-0ufr-1135900000-6c4b377ea4b5d1970aca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danusertib 40V, Positive-QTOF	splash10-006x-8435900000-78ed5115daa629efcdbb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danusertib 10V, Negative-QTOF	splash10-00di-0004900000-45d9fa4b90dd36c1f99f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danusertib 20V, Negative-QTOF	splash10-0fb9-1548900000-f1a77e6fbf3b5f721e9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danusertib 40V, Negative-QTOF	splash10-0abd-2852900000-a844e14162c6d5fdddbb	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10620357

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21874004

PDB ID

Not Available

ChEBI ID

Not Available

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 Danusertib (HMDB0250854)

MOL for HMDB0250854 (Danusertib)

3D MOL for HMDB0250854 (Danusertib)

3D SDF for HMDB0250854 (Danusertib)

3D-SDF for HMDB0250854 (Danusertib)

PDB for HMDB0250854 (Danusertib)

3D PDB for HMDB0250854 (Danusertib)

SMILES for HMDB0250854 (Danusertib)

INCHI for HMDB0250854 (Danusertib)

Structure for HMDB0250854 (Danusertib)

3D Structure for HMDB0250854 (Danusertib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra