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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:41:16 UTC

Update Date

2021-09-26 23:09:40 UTC

HMDB ID

HMDB0255117

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-desmethyl enzalutamide

Description

N-desmethyl enzalutamide belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group. Based on a literature review a significant number of articles have been published on N-desmethyl enzalutamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-desmethyl enzalutamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-desmethyl enzalutamide 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

  Mrv1652309112116412D          

 31 33  0  0  0  0            999 V2000
    0.1624   -0.6244    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
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -1.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -5.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -3.5832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -4.4899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -2.8490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.6244    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  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  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END

HMDB0255117
     RDKit          3D
N-desmethyl enzalutamide
 45 47  0  0  0  0  0  0  0  0999 V2000
    1.1480   -2.5395    1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -1.7317    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -2.6331   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -1.1697    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -1.5235    2.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -0.1486    0.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.3510    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    1.0251    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    1.5123    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3175    1.3557    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701    1.8622    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7507    2.2715    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    0.6864   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676    0.5039   -1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7039   -0.2156   -1.6049 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561    1.7394   -2.4535 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007   -0.2052   -2.8693 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457    0.1920   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    0.2584   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507    1.4092   -1.3662 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -0.5364    0.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.0537    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -0.2661   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    0.2217   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.9454   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    1.4765   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0918    1.2328   -1.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092    2.1596    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    1.1838    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963    1.8874    2.1821 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    0.6856    1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -3.1131    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -1.9761    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -3.3065    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -2.2654   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -3.6964   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -2.6641   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    1.1401    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527    2.0374    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162   -0.3343   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -0.8357   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    0.0310   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    1.9517   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    0.2100   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.8847    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  3  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 25 29  1  0
 29 30  1  0
 29 31  2  0
 21  2  1  0
 31 22  1  0
 18  7  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  8 38  1  0
  9 39  1  0
 18 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
 27 44  1  0
 31 45  1  0
M  END

  Mrv1652309112116412D          

 31 33  0  0  0  0            999 V2000
    0.1624   -0.6244    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
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -1.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -5.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -3.5832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -4.4899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -2.8490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.6244    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  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  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255117

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)N(C(=S)N(C1=O)C1=CC(=C(C=C1)C#N)C(F)(F)F)C1=CC(F)=C(C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H14F4N4O2S/c1-19(2)17(30)27(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)28(19)12-5-6-13(16(26)29)15(21)8-12/h3-8H,1-2H3,(H2,26,29)

> <INCHI_KEY>
JSFOGZGIBIQRPU-UHFFFAOYSA-N

> <FORMULA>
C20H14F4N4O2S

> <MOLECULAR_WEIGHT>
450.41

> <EXACT_MASS>
450.077359533

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.64616191769359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluorobenzamide

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.9317351743333324

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.701585053676752

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2477197249762995

> <JCHEM_POLAR_SURFACE_AREA>
90.43

> <JCHEM_REFRACTIVITY>
108.58290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluorobenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255117
     RDKit          3D
N-desmethyl enzalutamide
 45 47  0  0  0  0  0  0  0  0999 V2000
    1.1480   -2.5395    1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -1.7317    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -2.6331   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -1.1697    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -1.5235    2.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -0.1486    0.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.3510    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    1.0251    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    1.5123    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3175    1.3557    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701    1.8622    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7507    2.2715    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    0.6864   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676    0.5039   -1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7039   -0.2156   -1.6049 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561    1.7394   -2.4535 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007   -0.2052   -2.8693 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457    0.1920   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    0.2584   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507    1.4092   -1.3662 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -0.5364    0.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.0537    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -0.2661   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    0.2217   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.9454   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    1.4765   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0918    1.2328   -1.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092    2.1596    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    1.1838    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963    1.8874    2.1821 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    0.6856    1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -3.1131    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -1.9761    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -3.3065    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -2.2654   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -3.6964   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -2.6641   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    1.1401    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527    2.0374    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162   -0.3343   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -0.8357   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    0.0310   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    1.9517   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    0.2100   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.8847    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  3  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 25 29  1  0
 29 30  1  0
 29 31  2  0
 21  2  1  0
 31 22  1  0
 18  7  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  8 38  1  0
  9 39  1  0
 18 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
 27 44  1  0
 31 45  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       0.303  -1.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.044  -2.739   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -0.342  -5.926   0.000  0.00  0.00           S+0
HETATM    8  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.771  -1.312   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.091   0.195   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -6.915  -2.342   0.000  0.00  0.00           N+0
HETATM   18  F   UNK     0      -5.130  -4.324   0.000  0.00  0.00           F+0
HETATM   19  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.724  -9.663   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.630 -10.909   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.977  -6.850   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0       8.509  -6.689   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0       7.138  -8.381   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0       6.816  -5.318   0.000  0.00  0.00           F+0
HETATM   31  C   UNK     0       2.364  -1.166   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   31                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   19                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11                                                            
CONECT   19    5   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26                                                       
CONECT   26   25                                                            
CONECT   27   21   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0255117
HETATM    1  C1  UNL     1       1.148  -2.539   1.669  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.335  -1.732   0.734  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.194  -2.633  -0.360  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.871  -1.170   1.422  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.339  -1.524   2.508  1.00  0.00           O  
HETATM    6  N1  UNL     1      -1.344  -0.149   0.548  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.674   0.351   0.463  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.248   1.025   1.539  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.536   1.512   1.480  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.318   1.356   0.354  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.670   1.862   0.292  1.00  0.00           C  
HETATM   12  N2  UNL     1      -7.751   2.272   0.223  1.00  0.00           N  
HETATM   13  C10 UNL     1      -4.749   0.686  -0.717  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.568   0.504  -1.953  1.00  0.00           C  
HETATM   15  F1  UNL     1      -6.704  -0.216  -1.605  1.00  0.00           F  
HETATM   16  F2  UNL     1      -5.856   1.739  -2.453  1.00  0.00           F  
HETATM   17  F3  UNL     1      -4.801  -0.205  -2.869  1.00  0.00           F  
HETATM   18  C12 UNL     1      -3.446   0.192  -0.661  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.189   0.258  -0.209  1.00  0.00           C  
HETATM   20  S1  UNL     1      -0.151   1.409  -1.366  1.00  0.00           S  
HETATM   21  N3  UNL     1       0.931  -0.536   0.244  1.00  0.00           N  
HETATM   22  C14 UNL     1       2.256  -0.054   0.140  1.00  0.00           C  
HETATM   23  C15 UNL     1       3.052  -0.266  -0.966  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.340   0.222  -1.043  1.00  0.00           C  
HETATM   25  C17 UNL     1       4.886   0.945  -0.008  1.00  0.00           C  
HETATM   26  C18 UNL     1       6.241   1.476  -0.044  1.00  0.00           C  
HETATM   27  N4  UNL     1       7.092   1.233  -1.168  1.00  0.00           N  
HETATM   28  O2  UNL     1       6.709   2.160   0.896  1.00  0.00           O  
HETATM   29  C19 UNL     1       4.117   1.184   1.131  1.00  0.00           C  
HETATM   30  F4  UNL     1       4.596   1.887   2.182  1.00  0.00           F  
HETATM   31  C20 UNL     1       2.849   0.686   1.167  1.00  0.00           C  
HETATM   32  H1  UNL     1       0.421  -3.113   2.321  1.00  0.00           H  
HETATM   33  H2  UNL     1       1.771  -1.976   2.378  1.00  0.00           H  
HETATM   34  H3  UNL     1       1.696  -3.306   1.103  1.00  0.00           H  
HETATM   35  H4  UNL     1       0.139  -2.265  -1.359  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.121  -3.696  -0.229  1.00  0.00           H  
HETATM   37  H6  UNL     1      -1.303  -2.664  -0.399  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.623   1.140   2.413  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.953   2.037   2.347  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.016  -0.334  -1.520  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.611  -0.836  -1.771  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.933   0.031  -1.942  1.00  0.00           H  
HETATM   43  H12 UNL     1       7.486   1.952  -1.782  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.310   0.210  -1.350  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.259   0.885   2.071  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   21
CONECT    3   35   36   37
CONECT    4    5    5    6
CONECT    6    7   19
CONECT    7    8    8   18
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   11   13
CONECT   11   12   12   12
CONECT   13   14   18   18
CONECT   14   15   16   17
CONECT   18   40
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   23   31
CONECT   23   24   41
CONECT   24   25   25   42
CONECT   25   26   29
CONECT   26   27   28   28
CONECT   27   43   44
CONECT   29   30   31   31
CONECT   31   45
END

HMDB0255117
     RDKit          3D
N-desmethyl enzalutamide
 45 47  0  0  0  0  0  0  0  0999 V2000
    1.1480   -2.5395    1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -1.7317    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -2.6331   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -1.1697    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -1.5235    2.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -0.1486    0.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.3510    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    1.0251    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    1.5123    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3175    1.3557    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701    1.8622    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7507    2.2715    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    0.6864   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676    0.5039   -1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7039   -0.2156   -1.6049 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561    1.7394   -2.4535 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007   -0.2052   -2.8693 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457    0.1920   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    0.2584   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507    1.4092   -1.3662 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -0.5364    0.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.0537    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -0.2661   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    0.2217   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.9454   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    1.4765   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0918    1.2328   -1.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092    2.1596    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    1.1838    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963    1.8874    2.1821 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    0.6856    1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -3.1131    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -1.9761    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -3.3065    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -2.2654   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -3.6964   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -2.6641   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    1.1401    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527    2.0374    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162   -0.3343   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -0.8357   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    0.0310   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    1.9517   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    0.2100   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.8847    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  3  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 25 29  1  0
 29 30  1  0
 29 31  2  0
 21  2  1  0
 31 22  1  0
 18  7  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  8 38  1  0
  9 39  1  0
 18 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
 27 44  1  0
 31 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Desmethyl enzalutamide	ChEBI

Chemical Formula

C₂₀H₁₄F₄N₄O₂S

Average Molecular Weight

450.41

Monoisotopic Molecular Weight

450.077359533

IUPAC Name

4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluorobenzamide

Traditional Name

4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluorobenzamide

CAS Registry Number

Not Available

SMILES

CC1(C)N(C(=S)N(C1=O)C1=CC(=C(C=C1)C#N)C(F)(F)F)C1=CC(F)=C(C=C1)C(N)=O

InChI Identifier

InChI=1S/C20H14F4N4O2S/c1-19(2)17(30)27(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)28(19)12-5-6-13(16(26)29)15(21)8-12/h3-8H,1-2H3,(H2,26,29)

InChI Key

JSFOGZGIBIQRPU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Phenylimidazolidines

Alternative Parents

Substituents

Phenylimidazolidine
Alpha-amino acid or derivatives
Trifluoromethylbenzene
N-phenylthiourea
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzonitrile
Benzoyl
Fluorobenzene
Halobenzene
Benzenoid
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Imidazolidinone
Vinylogous halide
Primary carboxylic acid amide
Carboxamide group
Thiourea
Nitrile
Carbonitrile
Carboxylic acid derivative
Azacycle
Organofluoride
Organic oxide
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

benzamides (CHEBI:68538 )
nitrile (CHEBI:68538 )
imidazolidinone (CHEBI:68538 )
monofluorobenzenes (CHEBI:68538 )
(trifluoromethyl)benzenes (CHEBI:68538 )
thiocarbonyl compound (CHEBI:68538 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.57	ALOGPS
logP	3.93	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.58 m³·mol⁻¹	ChemAxon
Polarizability	40.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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+H]+	198.264	30932474
DeepCCS	[M-H]-	195.868	30932474
DeepCCS	[M-2H]-	228.946	30932474
DeepCCS	[M+Na]+	204.176	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-desmethyl enzalutamide	CC1(C)N(C(=S)N(C1=O)C1=CC(=C(C=C1)C#N)C(F)(F)F)C1=CC(F)=C(C=C1)C(N)=O	3771.3	Standard polar	33892256
N-desmethyl enzalutamide	CC1(C)N(C(=S)N(C1=O)C1=CC(=C(C=C1)C#N)C(F)(F)F)C1=CC(F)=C(C=C1)C(N)=O	3238.6	Standard non polar	33892256
N-desmethyl enzalutamide	CC1(C)N(C(=S)N(C1=O)C1=CC(=C(C=C1)C#N)C(F)(F)F)C1=CC(F)=C(C=C1)C(N)=O	3366.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-desmethyl enzalutamide,1TMS,isomer #1	CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)N[Si](C)(C)C)C(F)=C1	3144.2	Semi standard non polar	33892256
N-desmethyl enzalutamide,1TMS,isomer #1	CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)N[Si](C)(C)C)C(F)=C1	3223.0	Standard non polar	33892256
N-desmethyl enzalutamide,1TMS,isomer #1	CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)N[Si](C)(C)C)C(F)=C1	3898.2	Standard polar	33892256
N-desmethyl enzalutamide,2TMS,isomer #1	CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(F)=C1	3139.1	Semi standard non polar	33892256
N-desmethyl enzalutamide,2TMS,isomer #1	CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(F)=C1	3283.1	Standard non polar	33892256
N-desmethyl enzalutamide,2TMS,isomer #1	CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(F)=C1	3691.3	Standard polar	33892256
N-desmethyl enzalutamide,1TBDMS,isomer #1	CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C(F)=C1	3351.0	Semi standard non polar	33892256
N-desmethyl enzalutamide,1TBDMS,isomer #1	CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C(F)=C1	3455.7	Standard non polar	33892256
N-desmethyl enzalutamide,1TBDMS,isomer #1	CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C(F)=C1	3932.3	Standard polar	33892256
N-desmethyl enzalutamide,2TBDMS,isomer #1	CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)=C1	3523.3	Semi standard non polar	33892256
N-desmethyl enzalutamide,2TBDMS,isomer #1	CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)=C1	3683.7	Standard non polar	33892256
N-desmethyl enzalutamide,2TBDMS,isomer #1	CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)=C1	3773.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethyl enzalutamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-2690700000-eda2e3f40bc629b95cbf	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethyl enzalutamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

28533218

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

N-Desmethylenzalutamide

METLIN ID

Not Available

PubChem Compound

70678916

PDB ID

Not Available

ChEBI ID

68538

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 N-desmethyl enzalutamide (HMDB0255117)

MOL for HMDB0255117 (N-desmethyl enzalutamide)

3D MOL for HMDB0255117 (N-desmethyl enzalutamide)

3D SDF for HMDB0255117 (N-desmethyl enzalutamide)

3D-SDF for HMDB0255117 (N-desmethyl enzalutamide)

PDB for HMDB0255117 (N-desmethyl enzalutamide)

3D PDB for HMDB0255117 (N-desmethyl enzalutamide)

SMILES for HMDB0255117 (N-desmethyl enzalutamide)

INCHI for HMDB0255117 (N-desmethyl enzalutamide)

Structure for HMDB0255117 (N-desmethyl enzalutamide)

3D Structure for HMDB0255117 (N-desmethyl enzalutamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra