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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:34:06 UTC

Update Date

2021-09-26 23:04:12 UTC

HMDB ID

HMDB0251921

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Erismodegib

Description

N-[6-(2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboximidic acid belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on N-[6-(2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Erismodegib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Erismodegib 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


  Mrv1652309112111342D          

 35 38  0  0  0  0            999 V2000
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -14.4375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190  -14.7395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440  -13.3105    0.0000 F   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  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
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END

HMDB0251921
     RDKit          3D
Erismodegib
 61 64  0  0  0  0  0  0  0  0999 V2000
    3.0720   -0.1377    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    1.1973   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    2.0515   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.7660   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881    2.7475    0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    0.5120   -0.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    0.2831   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.0240    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    0.7342    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -0.2943    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374   -0.6019    0.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524   -1.7285   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2191   -1.8642   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8706   -2.8977   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -0.6522   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5479    0.2186    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114    0.0050    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141    0.1889    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -1.0112   -0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -0.7605   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    3.3462   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    3.7496   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.8780   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    1.6159   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    0.7083   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436   -0.5334   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -1.4148   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001   -1.0518    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635   -1.9151    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0503   -1.9090   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218   -2.8394    0.4786 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6289   -2.3195   -1.2976 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -0.6583   -0.1697 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330    0.2052    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    1.0831    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -0.9640   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -0.3826    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -0.0607    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -0.3378   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    1.8322    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    1.3647    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5712   -1.5506   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -2.6826   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3291   -2.1482    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7222   -2.4540   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1632   -3.2920   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2415   -3.7081   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8494    1.2445    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9863    0.6659    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4406    0.3912    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3735   -1.0332    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    1.2628    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -0.1560    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.3670   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    4.0301   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    4.7446   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052    3.2244   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649   -0.8430   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353   -2.3937   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5166    0.4961    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545    2.0645    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 10 19  1  0
 19 20  2  0
  3 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  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 28 34  1  0
 34 35  2  0
 24  2  1  0
 35 25  1  0
 20  7  1  0
 18 11  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 26 58  1  0
 27 59  1  0
 34 60  1  0
 35 61  1  0
M  END


  Mrv1652309112111342D          

 35 38  0  0  0  0            999 V2000
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -14.4375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190  -14.7395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440  -13.3105    0.0000 F   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  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
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251921

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CN(CC(C)O1)C1=NC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)

> <INCHI_KEY>
VZZJRYRQSPEMTK-UHFFFAOYSA-N

> <FORMULA>
C26H26F3N3O3

> <MOLECULAR_WEIGHT>
485.507

> <EXACT_MASS>
485.192626198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.47174915357545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[6-(2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
6.756367518666668

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.212893179004677

> <JCHEM_PKA_STRONGEST_BASIC>
5.4513234436618285

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
125.33649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-(2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251921
     RDKit          3D
Erismodegib
 61 64  0  0  0  0  0  0  0  0999 V2000
    3.0720   -0.1377    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    1.1973   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    2.0515   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.7660   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881    2.7475    0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    0.5120   -0.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    0.2831   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.0240    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    0.7342    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -0.2943    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374   -0.6019    0.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524   -1.7285   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2191   -1.8642   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8706   -2.8977   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -0.6522   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5479    0.2186    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114    0.0050    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141    0.1889    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -1.0112   -0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -0.7605   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    3.3462   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    3.7496   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.8780   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    1.6159   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    0.7083   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436   -0.5334   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -1.4148   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001   -1.0518    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635   -1.9151    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0503   -1.9090   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218   -2.8394    0.4786 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6289   -2.3195   -1.2976 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -0.6583   -0.1697 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330    0.2052    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    1.0831    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -0.9640   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -0.3826    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -0.0607    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -0.3378   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    1.8322    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    1.3647    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5712   -1.5506   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -2.6826   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3291   -2.1482    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7222   -2.4540   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1632   -3.2920   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2415   -3.7081   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8494    1.2445    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9863    0.6659    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4406    0.3912    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3735   -1.0332    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    1.2628    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -0.1560    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.3670   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    4.0301   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    4.7446   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052    3.2244   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649   -0.8430   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353   -2.3937   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5166    0.4961    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545    2.0645    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 10 19  1  0
 19 20  2  0
  3 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  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 28 34  1  0
 34 35  2  0
 24  2  1  0
 35 25  1  0
 20  7  1  0
 18 11  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 26 58  1  0
 27 59  1  0
 34 60  1  0
 35 61  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      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      12.003 -11.550   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      14.670 -11.550   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      17.338 -14.630   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.004 -16.940   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.005 -25.410   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM   33  F   UNK     0      22.673 -26.950   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0      20.569 -27.514   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0      22.109 -24.846   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    4   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0251921
HETATM    1  C1  UNL     1       3.072  -0.138   0.478  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.304   1.197  -0.089  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.264   2.052  -0.325  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.870   1.766  -0.175  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.088   2.748   0.095  1.00  0.00           O  
HETATM    6  N1  UNL     1       0.280   0.512  -0.303  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.118   0.283  -0.123  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.934   1.024   0.659  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.298   0.734   0.731  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.856  -0.294   0.024  1.00  0.00           C  
HETATM   11  N2  UNL     1      -5.237  -0.602   0.073  1.00  0.00           N  
HETATM   12  C9  UNL     1      -5.752  -1.729  -0.690  1.00  0.00           C  
HETATM   13  C10 UNL     1      -7.219  -1.864  -0.411  1.00  0.00           C  
HETATM   14  C11 UNL     1      -7.871  -2.898  -1.315  1.00  0.00           C  
HETATM   15  O2  UNL     1      -7.840  -0.652  -0.590  1.00  0.00           O  
HETATM   16  C12 UNL     1      -7.548   0.219   0.430  1.00  0.00           C  
HETATM   17  C13 UNL     1      -8.411   0.005   1.666  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.114   0.189   0.862  1.00  0.00           C  
HETATM   19  N3  UNL     1      -3.007  -1.011  -0.745  1.00  0.00           N  
HETATM   20  C15 UNL     1      -1.711  -0.761  -0.833  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.563   3.346  -0.811  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.851   3.750  -1.045  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.900   2.878  -0.804  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.609   1.616  -0.331  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.702   0.708  -0.085  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.744  -0.533  -0.665  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.789  -1.415  -0.394  1.00  0.00           C  
HETATM   28  C23 UNL     1       7.800  -1.052   0.465  1.00  0.00           C  
HETATM   29  O3  UNL     1       8.863  -1.915   0.759  1.00  0.00           O  
HETATM   30  C24 UNL     1      10.050  -1.909  -0.025  1.00  0.00           C  
HETATM   31  F1  UNL     1      10.922  -2.839   0.479  1.00  0.00           F  
HETATM   32  F2  UNL     1       9.629  -2.320  -1.298  1.00  0.00           F  
HETATM   33  F3  UNL     1      10.564  -0.658  -0.170  1.00  0.00           F  
HETATM   34  C25 UNL     1       7.733   0.205   1.034  1.00  0.00           C  
HETATM   35  C26 UNL     1       6.710   1.083   0.776  1.00  0.00           C  
HETATM   36  H1  UNL     1       2.961  -0.964  -0.210  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.987  -0.383   1.129  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.262  -0.061   1.261  1.00  0.00           H  
HETATM   39  H4  UNL     1       0.837  -0.338  -0.560  1.00  0.00           H  
HETATM   40  H5  UNL     1      -1.559   1.832   1.246  1.00  0.00           H  
HETATM   41  H6  UNL     1      -3.873   1.365   1.377  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.571  -1.551  -1.781  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.239  -2.683  -0.400  1.00  0.00           H  
HETATM   44  H9  UNL     1      -7.329  -2.148   0.671  1.00  0.00           H  
HETATM   45  H10 UNL     1      -8.722  -2.454  -1.885  1.00  0.00           H  
HETATM   46  H11 UNL     1      -7.163  -3.292  -2.084  1.00  0.00           H  
HETATM   47  H12 UNL     1      -8.241  -3.708  -0.658  1.00  0.00           H  
HETATM   48  H13 UNL     1      -7.849   1.244   0.057  1.00  0.00           H  
HETATM   49  H14 UNL     1      -7.986   0.666   2.470  1.00  0.00           H  
HETATM   50  H15 UNL     1      -9.441   0.391   1.499  1.00  0.00           H  
HETATM   51  H16 UNL     1      -8.373  -1.033   2.006  1.00  0.00           H  
HETATM   52  H17 UNL     1      -5.762   1.263   0.804  1.00  0.00           H  
HETATM   53  H18 UNL     1      -6.005  -0.156   1.931  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.057  -1.367  -1.473  1.00  0.00           H  
HETATM   55  H20 UNL     1       1.771   4.030  -1.002  1.00  0.00           H  
HETATM   56  H21 UNL     1       4.088   4.745  -1.419  1.00  0.00           H  
HETATM   57  H22 UNL     1       5.905   3.224  -1.000  1.00  0.00           H  
HETATM   58  H23 UNL     1       4.965  -0.843  -1.363  1.00  0.00           H  
HETATM   59  H24 UNL     1       6.835  -2.394  -0.841  1.00  0.00           H  
HETATM   60  H25 UNL     1       8.517   0.496   1.705  1.00  0.00           H  
HETATM   61  H26 UNL     1       6.655   2.065   1.217  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   24
CONECT    3    4   21
CONECT    4    5    5    6
CONECT    6    7   39
CONECT    7    8    8   20
CONECT    8    9   40
CONECT    9   10   10   41
CONECT   10   11   19
CONECT   11   12   18
CONECT   12   13   42   43
CONECT   13   14   15   44
CONECT   14   45   46   47
CONECT   15   16
CONECT   16   17   18   48
CONECT   17   49   50   51
CONECT   18   52   53
CONECT   19   20   20
CONECT   20   54
CONECT   21   22   22   55
CONECT   22   23   56
CONECT   23   24   24   57
CONECT   24   25
CONECT   25   26   26   35
CONECT   26   27   58
CONECT   27   28   28   59
CONECT   28   29   34
CONECT   29   30
CONECT   30   31   32   33
CONECT   34   35   35   60
CONECT   35   61
END

HMDB0251921
     RDKit          3D
Erismodegib
 61 64  0  0  0  0  0  0  0  0999 V2000
    3.0720   -0.1377    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    1.1973   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    2.0515   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.7660   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881    2.7475    0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    0.5120   -0.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    0.2831   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.0240    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    0.7342    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -0.2943    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374   -0.6019    0.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524   -1.7285   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2191   -1.8642   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8706   -2.8977   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -0.6522   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5479    0.2186    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114    0.0050    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141    0.1889    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -1.0112   -0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -0.7605   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    3.3462   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    3.7496   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.8780   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    1.6159   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    0.7083   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436   -0.5334   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -1.4148   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001   -1.0518    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635   -1.9151    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0503   -1.9090   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218   -2.8394    0.4786 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6289   -2.3195   -1.2976 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -0.6583   -0.1697 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330    0.2052    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    1.0831    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -0.9640   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -0.3826    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -0.0607    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -0.3378   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    1.8322    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    1.3647    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5712   -1.5506   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -2.6826   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3291   -2.1482    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7222   -2.4540   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1632   -3.2920   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2415   -3.7081   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8494    1.2445    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9863    0.6659    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4406    0.3912    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3735   -1.0332    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    1.2628    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -0.1560    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.3670   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    4.0301   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    4.7446   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052    3.2244   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649   -0.8430   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353   -2.3937   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5166    0.4961    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545    2.0645    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 10 19  1  0
 19 20  2  0
  3 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  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 28 34  1  0
 34 35  2  0
 24  2  1  0
 35 25  1  0
 20  7  1  0
 18 11  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 26 58  1  0
 27 59  1  0
 34 60  1  0
 35 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[6-(2,6-Dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboximidate	Generator

Chemical Formula

C₂₆H₂₆F₃N₃O₃

Average Molecular Weight

485.507

Monoisotopic Molecular Weight

485.192626198

IUPAC Name

N-[6-(2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide

Traditional Name

N-[6-(2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide

CAS Registry Number

Not Available

SMILES

CC1CN(CC(C)O1)C1=NC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=C1

InChI Identifier

InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)

InChI Key

VZZJRYRQSPEMTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Benzamide
Benzoic acid or derivatives
O-toluamide
Toluamide
Phenoxy compound
Benzoyl
Phenol ether
Dialkylarylamine
Aminopyridine
Toluene
Morpholine
Oxazinane
Pyridine
Imidolactam
Heteroaromatic compound
Secondary carboxylic acid amide
Trihalomethane
Carboxamide group
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Alkyl fluoride
Hydrocarbon derivative
Organohalogen compound
Organofluoride
Organonitrogen compound
Halomethane
Organooxygen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Amine
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	5.64	ALOGPS
logP	6.76	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.21	ChemAxon
pKa (Strongest Basic)	5.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.34 m³·mol⁻¹	ChemAxon
Polarizability	47.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	210.223	30932474
DeepCCS	[M-H]-	207.827	30932474
DeepCCS	[M-2H]-	240.71	30932474
DeepCCS	[M+Na]+	216.135	30932474
AllCCS	[M+H]+	218.6	32859911
AllCCS	[M+H-H2O]+	216.6	32859911
AllCCS	[M+NH4]+	220.5	32859911
AllCCS	[M+Na]+	221.0	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	205.0	32859911
AllCCS	[M+HCOO]-	205.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Erismodegib	CC1CN(CC(C)O1)C1=NC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=C1	4235.7	Standard polar	33892256
Erismodegib	CC1CN(CC(C)O1)C1=NC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=C1	3567.0	Standard non polar	33892256
Erismodegib	CC1CN(CC(C)O1)C1=NC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=C1	3448.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Erismodegib,1TMS,isomer #1	CC1=C(C(=O)N(C2=CC=C(N3CC(C)OC(C)C3)N=C2)[Si](C)(C)C)C=CC=C1C1=CC=C(OC(F)(F)F)C=C1	3488.7	Semi standard non polar	33892256
Erismodegib,1TMS,isomer #1	CC1=C(C(=O)N(C2=CC=C(N3CC(C)OC(C)C3)N=C2)[Si](C)(C)C)C=CC=C1C1=CC=C(OC(F)(F)F)C=C1	3454.1	Standard non polar	33892256
Erismodegib,1TMS,isomer #1	CC1=C(C(=O)N(C2=CC=C(N3CC(C)OC(C)C3)N=C2)[Si](C)(C)C)C=CC=C1C1=CC=C(OC(F)(F)F)C=C1	4133.4	Standard polar	33892256
Erismodegib,1TBDMS,isomer #1	CC1=C(C(=O)N(C2=CC=C(N3CC(C)OC(C)C3)N=C2)[Si](C)(C)C(C)(C)C)C=CC=C1C1=CC=C(OC(F)(F)F)C=C1	3709.1	Semi standard non polar	33892256
Erismodegib,1TBDMS,isomer #1	CC1=C(C(=O)N(C2=CC=C(N3CC(C)OC(C)C3)N=C2)[Si](C)(C)C(C)(C)C)C=CC=C1C1=CC=C(OC(F)(F)F)C=C1	3656.7	Standard non polar	33892256
Erismodegib,1TBDMS,isomer #1	CC1=C(C(=O)N(C2=CC=C(N3CC(C)OC(C)C3)N=C2)[Si](C)(C)C(C)(C)C)C=CC=C1C1=CC=C(OC(F)(F)F)C=C1	4187.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Erismodegib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g2c-3140900000-3dbe350c4e08381df7c4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erismodegib 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 - Erismodegib 10V, Positive-QTOF	splash10-000i-0000900000-deec00fdbc2c3bd07e7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erismodegib 20V, Positive-QTOF	splash10-000l-0000900000-a226955fc2bdb09f2c0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erismodegib 40V, Positive-QTOF	splash10-0fb9-0242900000-ddaf521e25a5a3090299	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erismodegib 10V, Negative-QTOF	splash10-001i-0000900000-e2d6b3516a60e96afe35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erismodegib 20V, Negative-QTOF	splash10-0006-1001900000-43ecb140f30c53428cb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erismodegib 40V, Negative-QTOF	splash10-0udj-1129800000-5b5d88948d84f95e5a48	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

26470851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53396339

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 Erismodegib (HMDB0251921)

MOL for HMDB0251921 (Erismodegib)

3D MOL for HMDB0251921 (Erismodegib)

3D SDF for HMDB0251921 (Erismodegib)

3D-SDF for HMDB0251921 (Erismodegib)

PDB for HMDB0251921 (Erismodegib)

3D PDB for HMDB0251921 (Erismodegib)

SMILES for HMDB0251921 (Erismodegib)

INCHI for HMDB0251921 (Erismodegib)

Structure for HMDB0251921 (Erismodegib)

3D Structure for HMDB0251921 (Erismodegib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra