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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:27:31 UTC

Update Date

2021-09-26 23:04:05 UTC

HMDB ID

HMDB0251831

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Enzalutamide

Description

Enzalutamide, also known as XTANDI or MDV 3100, 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 Enzalutamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Enzalutamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 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

 
  Mrv0541 06041322152D          
 
 32 34  0  0  0  0            999 V2000
    6.8476  -12.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951  -11.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202  -11.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1677  -12.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077  -12.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514  -12.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514  -13.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6527  -11.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3952  -12.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3952  -13.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6527  -13.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077  -13.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0965  -13.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8390  -13.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0965  -11.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8390  -11.5090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090  -12.6228    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6840  -11.2202    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079  -10.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332  -11.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931  -12.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074  -10.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -9.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708   -9.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -9.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -9.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831  -10.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -8.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -8.5581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -7.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186   -7.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -8.5304    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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  6  8  1  0  0  0  0
  5 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  3  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  3 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END

HMDB0251831
     RDKit          3D
Enzalutamide
 48 50  0  0  0  0  0  0  0  0999 V2000
    8.1549    0.0006   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -0.0683   -0.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -0.1055    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -0.0877    1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548   -0.1687    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -0.6105    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.7029    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   -0.3791    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.5045    0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.5139    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    1.8423    1.2985 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    0.2271    0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    0.9826    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    2.3517    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797    3.1057    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4905    2.5366    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794    3.3117    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6528    3.9255    1.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5085    1.1451    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7973    0.4960    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132   -0.8795    1.2192 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678    0.9761    2.4197 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7590    0.7845    0.2193 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682    0.4028    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -1.0230   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -1.5200   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.6132   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -2.7679    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -2.0623   -1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    0.0512   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    0.1633   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    0.6255   -2.1010 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765    0.0276   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3827    0.8678   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5102   -0.9019   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -0.0980   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865   -0.8608    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -1.0443    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    2.8571   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    4.1837    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -0.6806    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -3.4013    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.3785    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -2.3646    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -1.1611   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -2.7458   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -2.5715   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    0.3233   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  3  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  0
 12 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
  8 30  1  0
 30 31  2  0
 31 32  1  0
 31  5  1  0
 27  9  1  0
 24 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  6 37  1  0
  7 38  1  0
 14 39  1  0
 15 40  1  0
 24 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
 29 45  1  0
 29 46  1  0
 29 47  1  0
 30 48  1  0
M  END

 
  Mrv0541 06041322152D          
 
 32 34  0  0  0  0            999 V2000
    6.8476  -12.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951  -11.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202  -11.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1677  -12.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077  -12.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514  -12.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514  -13.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6527  -11.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3952  -12.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3952  -13.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6527  -13.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077  -13.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0965  -13.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8390  -13.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0965  -11.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8390  -11.5090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090  -12.6228    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6840  -11.2202    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079  -10.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332  -11.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931  -12.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074  -10.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -9.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708   -9.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -9.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -9.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831  -10.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -8.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -8.5581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -7.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186   -7.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -8.5304    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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  6  8  1  0  0  0  0
  5 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  3  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  3 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251831

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)

> <INCHI_KEY>
WXCXUHSOUPDCQV-UHFFFAOYSA-N

> <FORMULA>
C21H16F4N4O2S

> <MOLECULAR_WEIGHT>
464.436

> <EXACT_MASS>
464.093009286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.71459125557631

> <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-fluoro-N-methylbenzamide

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.1554112399999985

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.054718263662078

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7493837012119338

> <JCHEM_POLAR_SURFACE_AREA>
76.44

> <JCHEM_REFRACTIVITY>
113.4796

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251831
     RDKit          3D
Enzalutamide
 48 50  0  0  0  0  0  0  0  0999 V2000
    8.1549    0.0006   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -0.0683   -0.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -0.1055    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -0.0877    1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548   -0.1687    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -0.6105    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.7029    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   -0.3791    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.5045    0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.5139    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    1.8423    1.2985 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    0.2271    0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    0.9826    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    2.3517    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797    3.1057    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4905    2.5366    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794    3.3117    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6528    3.9255    1.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5085    1.1451    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7973    0.4960    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132   -0.8795    1.2192 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678    0.9761    2.4197 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7590    0.7845    0.2193 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682    0.4028    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -1.0230   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -1.5200   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.6132   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -2.7679    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -2.0623   -1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    0.0512   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    0.1633   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    0.6255   -2.1010 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765    0.0276   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3827    0.8678   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5102   -0.9019   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -0.0980   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865   -0.8608    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -1.0443    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    2.8571   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    4.1837    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -0.6806    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -3.4013    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.3785    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -2.3646    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -1.1611   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -2.7458   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -2.5715   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    0.3233   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  3  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  0
 12 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
  8 30  1  0
 30 31  2  0
 31 32  1  0
 31  5  1  0
 27  9  1  0
 24 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  6 37  1  0
  7 38  1  0
 14 39  1  0
 15 40  1  0
 24 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
 29 45  1  0
 29 46  1  0
 29 47  1  0
 30 48  1  0
M  END

HEADER    PROTEIN                                 04-JUN-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-13         0                                  
HETATM    1  C   UNK     0      12.782 -22.561   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      13.244 -21.098   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      14.784 -21.098   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      15.246 -22.561   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      14.014 -23.485   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.709 -23.023   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.709 -24.563   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.018 -22.253   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.404 -23.023   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.404 -24.563   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.018 -25.333   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.014 -25.025   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.713 -25.333   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      22.099 -26.103   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      20.713 -22.253   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0      22.099 -21.483   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      21.483 -23.563   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      19.943 -20.944   0.000  0.00  0.00           F+0
HETATM   19  S   UNK     0      15.695 -19.856   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0      11.449 -21.791   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.934 -23.847   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.334 -19.856   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.066 -18.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.265 -17.281   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.726 -17.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.994 -18.578   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.795 -19.893   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.956 -15.901   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.394 -15.975   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.545 -14.654   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.675 -14.590   0.000  0.00  0.00           O+0
HETATM   32  F   UNK     0      13.028 -15.923   0.000  0.00  0.00           F+0
CONECT    1    2    5   20   21                                             
CONECT    2    1    3   22                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1   12                                                  
CONECT    6    4    7    8                                                  
CONECT    7    6   11                                                       
CONECT    8    9    6                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    7                                                       
CONECT   12    5                                                            
CONECT   13   10   14                                                       
CONECT   14   13                                                            
CONECT   15    9   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    3                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   24                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0251831
HETATM    1  C1  UNL     1       8.155   0.001  -0.746  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.706  -0.068  -0.904  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.905  -0.106   0.228  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.448  -0.088   1.407  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.455  -0.169   0.160  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.733  -0.610   1.272  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.381  -0.703   1.208  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.652  -0.379   0.082  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.249  -0.504   0.017  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.639   0.514   0.451  1.00  0.00           C  
HETATM   11  S1  UNL     1      -0.215   1.842   1.299  1.00  0.00           S  
HETATM   12  N3  UNL     1      -1.966   0.227   0.052  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.156   0.983   0.270  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.129   2.352   0.154  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.280   3.106   0.358  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.491   2.537   0.683  1.00  0.00           C  
HETATM   17  C12 UNL     1      -6.679   3.312   0.890  1.00  0.00           C  
HETATM   18  N4  UNL     1      -7.653   3.925   1.065  1.00  0.00           N  
HETATM   19  C13 UNL     1      -5.509   1.145   0.800  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.797   0.496   1.156  1.00  0.00           C  
HETATM   21  F1  UNL     1      -6.613  -0.879   1.219  1.00  0.00           F  
HETATM   22  F2  UNL     1      -7.168   0.976   2.420  1.00  0.00           F  
HETATM   23  F3  UNL     1      -7.759   0.784   0.219  1.00  0.00           F  
HETATM   24  C15 UNL     1      -4.368   0.403   0.596  1.00  0.00           C  
HETATM   25  C16 UNL     1      -1.887  -1.023  -0.655  1.00  0.00           C  
HETATM   26  O2  UNL     1      -2.840  -1.520  -1.310  1.00  0.00           O  
HETATM   27  C17 UNL     1      -0.538  -1.613  -0.492  1.00  0.00           C  
HETATM   28  C18 UNL     1      -0.631  -2.768   0.456  1.00  0.00           C  
HETATM   29  C19 UNL     1      -0.029  -2.062  -1.850  1.00  0.00           C  
HETATM   30  C20 UNL     1       2.371   0.051  -0.996  1.00  0.00           C  
HETATM   31  C21 UNL     1       3.774   0.163  -0.976  1.00  0.00           C  
HETATM   32  F4  UNL     1       4.395   0.626  -2.101  1.00  0.00           F  
HETATM   33  H1  UNL     1       8.677   0.028  -1.725  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.383   0.868  -0.113  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.510  -0.902  -0.190  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.356  -0.098  -1.858  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.286  -0.861   2.145  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.821  -1.044   2.076  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.193   2.857  -0.104  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.240   4.184   0.261  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.354  -0.681   0.681  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.489  -3.401   0.089  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.290  -3.379   0.519  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.960  -2.365   1.438  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.024  -1.161  -2.494  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.794  -2.746  -2.268  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.935  -2.572  -1.723  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.870   0.323  -1.918  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36
CONECT    3    4    4    5
CONECT    5    6    6   31
CONECT    6    7   37
CONECT    7    8    8   38
CONECT    8    9   30
CONECT    9   10   27
CONECT   10   11   11   12
CONECT   12   13   25
CONECT   13   14   14   24
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   19
CONECT   17   18   18   18
CONECT   19   20   24   24
CONECT   20   21   22   23
CONECT   24   41
CONECT   25   26   26   27
CONECT   27   28   29
CONECT   28   42   43   44
CONECT   29   45   46   47
CONECT   30   31   31   48
CONECT   31   32
END

HMDB0251831
     RDKit          3D
Enzalutamide
 48 50  0  0  0  0  0  0  0  0999 V2000
    8.1549    0.0006   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -0.0683   -0.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -0.1055    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -0.0877    1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548   -0.1687    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -0.6105    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.7029    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   -0.3791    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.5045    0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.5139    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    1.8423    1.2985 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    0.2271    0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    0.9826    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    2.3517    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797    3.1057    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4905    2.5366    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794    3.3117    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6528    3.9255    1.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5085    1.1451    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7973    0.4960    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132   -0.8795    1.2192 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678    0.9761    2.4197 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7590    0.7845    0.2193 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682    0.4028    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -1.0230   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -1.5200   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.6132   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -2.7679    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -2.0623   -1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    0.0512   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    0.1633   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    0.6255   -2.1010 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765    0.0276   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3827    0.8678   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5102   -0.9019   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -0.0980   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865   -0.8608    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -1.0443    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    2.8571   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    4.1837    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -0.6806    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -3.4013    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.3785    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -2.3646    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -1.1611   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -2.7458   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -2.5715   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    0.3233   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  3  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  0
 12 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
  8 30  1  0
 30 31  2  0
 31 32  1  0
 31  5  1  0
 27  9  1  0
 24 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  6 37  1  0
  7 38  1  0
 14 39  1  0
 15 40  1  0
 24 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
 29 45  1  0
 29 46  1  0
 29 47  1  0
 30 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
MDV 3100	ChEBI
MDV-3100	ChEBI
MDV3100	ChEBI
XTANDI	ChEBI
4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl)-2-fluoro-N-(methyl-D3)benzamide	MeSH
4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl)-2-fluoro-N-methyl-benzamide	MeSH
Enzalutamide D3	MeSH

Chemical Formula

C₂₁H₁₆F₄N₄O₂S

Average Molecular Weight

464.436

Monoisotopic Molecular Weight

464.093009286

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F

InChI Identifier

InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)

InChI Key

WXCXUHSOUPDCQV-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
Secondary 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:68534 )
nitrile (CHEBI:68534 )
imidazolidinone (CHEBI:68534 )
monofluorobenzenes (CHEBI:68534 )
(trifluoromethyl)benzenes (CHEBI:68534 )
thiocarbonyl compound (CHEBI:68534 )

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	3.75	ALOGPS
logP	4.16	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.48 m³·mol⁻¹	ChemAxon
Polarizability	42.71 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]+	203.086	30932474
DeepCCS	[M-H]-	200.69	30932474
DeepCCS	[M-2H]-	233.574	30932474
DeepCCS	[M+Na]+	208.998	30932474
AllCCS	[M+H]+	201.3	32859911
AllCCS	[M+H-H2O]+	199.2	32859911
AllCCS	[M+NH4]+	203.2	32859911
AllCCS	[M+Na]+	203.8	32859911
AllCCS	[M-H]-	196.3	32859911
AllCCS	[M+Na-2H]-	195.9	32859911
AllCCS	[M+HCOO]-	195.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enzalutamide	CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F	4002.3	Standard polar	33892256
Enzalutamide	CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F	3260.8	Standard non polar	33892256
Enzalutamide	CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F	3226.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Enzalutamide,1TMS,isomer #1	CN(C(=O)C1=CC=C(N2C(=S)N(C3=CC=C(C#N)C(C(F)(F)F)=C3)C(=O)C2(C)C)C=C1F)[Si](C)(C)C	3127.8	Semi standard non polar	33892256
Enzalutamide,1TMS,isomer #1	CN(C(=O)C1=CC=C(N2C(=S)N(C3=CC=C(C#N)C(C(F)(F)F)=C3)C(=O)C2(C)C)C=C1F)[Si](C)(C)C	3207.8	Standard non polar	33892256
Enzalutamide,1TMS,isomer #1	CN(C(=O)C1=CC=C(N2C(=S)N(C3=CC=C(C#N)C(C(F)(F)F)=C3)C(=O)C2(C)C)C=C1F)[Si](C)(C)C	3767.2	Standard polar	33892256
Enzalutamide,1TBDMS,isomer #1	CN(C(=O)C1=CC=C(N2C(=S)N(C3=CC=C(C#N)C(C(F)(F)F)=C3)C(=O)C2(C)C)C=C1F)[Si](C)(C)C(C)(C)C	3333.9	Semi standard non polar	33892256
Enzalutamide,1TBDMS,isomer #1	CN(C(=O)C1=CC=C(N2C(=S)N(C3=CC=C(C#N)C(C(F)(F)F)=C3)C(=O)C2(C)C)C=C1F)[Si](C)(C)C(C)(C)C	3426.8	Standard non polar	33892256
Enzalutamide,1TBDMS,isomer #1	CN(C(=O)C1=CC=C(N2C(=S)N(C3=CC=C(C#N)C(C(F)(F)F)=C3)C(=O)C2(C)C)C=C1F)[Si](C)(C)C(C)(C)C	3839.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Enzalutamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0350900000-8484b0abe5fb0342e100	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enzalutamide 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enzalutamide , positive-QTOF	splash10-014i-0321900000-b1c610c4a717fdea030e	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzalutamide 10V, Positive-QTOF	splash10-014i-0010900000-4f838263aacc4b6bb7ce	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzalutamide 20V, Positive-QTOF	splash10-014r-0241900000-5c5bc191919df9a72ee0	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzalutamide 40V, Positive-QTOF	splash10-0900-2980100000-8f3ce65381e81ca00bf6	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzalutamide 10V, Negative-QTOF	splash10-03di-0000900000-2663e7012422aa33b260	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzalutamide 20V, Negative-QTOF	splash10-03di-2012900000-26bc157ce03871b96c2e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzalutamide 40V, Negative-QTOF	splash10-054p-6390000000-01dc7bdcf0f71969d3c8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzalutamide 10V, Positive-QTOF	splash10-014i-0000900000-bdcd2a87f39216b3fef9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzalutamide 20V, Positive-QTOF	splash10-014i-0011900000-1c5b2918dbe7fd51e771	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzalutamide 40V, Positive-QTOF	splash10-05dv-5698400000-9dbe2cfabb323bd5701b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzalutamide 10V, Negative-QTOF	splash10-03di-0000900000-1aa05f440250f42b4baf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzalutamide 20V, Negative-QTOF	splash10-0nmu-0031900000-0558b7d179780a890b2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzalutamide 40V, Negative-QTOF	splash10-002r-0595300000-6735eafbfafb420728ea	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

DB08899

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13093347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Enzalutamide

METLIN ID

Not Available

PubChem Compound

15951529

PDB ID

Not Available

ChEBI ID

68534

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 Enzalutamide (HMDB0251831)

MOL for HMDB0251831 (Enzalutamide)

3D MOL for HMDB0251831 (Enzalutamide)

3D SDF for HMDB0251831 (Enzalutamide)

3D-SDF for HMDB0251831 (Enzalutamide)

PDB for HMDB0251831 (Enzalutamide)

3D PDB for HMDB0251831 (Enzalutamide)

SMILES for HMDB0251831 (Enzalutamide)

INCHI for HMDB0251831 (Enzalutamide)

Structure for HMDB0251831 (Enzalutamide)

3D Structure for HMDB0251831 (Enzalutamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra