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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:02:10 UTC

Update Date

2021-09-26 23:17:53 UTC

HMDB ID

HMDB0260003

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Zibotentan

Description

Zibotentan belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on Zibotentan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zibotentan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zibotentan 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


  Mrv1652306131722022D          

 30 33  0  0  0  0            999 V2000
   -4.2868    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    6.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    7.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
M  END

HMDB0260003
     RDKit          3D
Zibotentan
 46 49  0  0  0  0  0  0  0  0999 V2000
   -3.7990   -0.6610   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -0.9521   -0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.2359    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    0.7685    0.9841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.5110    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    2.6318    2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    1.2376    2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    0.2290    2.4172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -0.5482    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.5842    0.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -2.6660   -0.2886 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7496   -3.3402   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -3.8328   -0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.9996   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -2.4240   -2.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -1.9064   -4.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -0.9728   -4.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -0.5971   -3.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -1.0840   -2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -0.5448   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -1.2344   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.5928    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.7750    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    1.4340    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    0.9279    2.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156    1.9209    3.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362    3.0358    2.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    2.7259    1.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.4814   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.8463   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -1.5678   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.1517   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -0.4028   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902    3.5482    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    2.3234    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    2.8365    3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    1.8497    3.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -1.6967    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -3.1368   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -2.2340   -4.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -0.6082   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -2.2990   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -1.1543    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    4.0726    3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    2.5549    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    1.4142   -1.6758 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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 29  1  0
 29 30  2  0
  9  3  1  0
 19 14  1  0
 30 20  1  0
 28 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 21 42  1  0
 22 43  1  0
 27 44  1  0
 29 45  1  0
 30 46  1  0
M  END


  Mrv1652306131722022D          

 30 33  0  0  0  0            999 V2000
   -4.2868    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    6.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    7.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260003

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC(C)=CN=C1NS(=O)(=O)C1=CC=CN=C1C1=CC=C(C=C1)C1=NN=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)

> <INCHI_KEY>
FJHHZXWJVIEFGJ-UHFFFAOYSA-N

> <FORMULA>
C19H16N6O4S

> <MOLECULAR_WEIGHT>
424.44

> <EXACT_MASS>
424.095374193

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
42.04823248706018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyridine-3-sulfonamide

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.009793443666667

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.459917935678794

> <JCHEM_PKA_STRONGEST_BASIC>
0.9197693693865404

> <JCHEM_POLAR_SURFACE_AREA>
132.99

> <JCHEM_REFRACTIVITY>
118.89260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zibotentan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260003
     RDKit          3D
Zibotentan
 46 49  0  0  0  0  0  0  0  0999 V2000
   -3.7990   -0.6610   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -0.9521   -0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.2359    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    0.7685    0.9841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.5110    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    2.6318    2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    1.2376    2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    0.2290    2.4172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -0.5482    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.5842    0.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -2.6660   -0.2886 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7496   -3.3402   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -3.8328   -0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.9996   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -2.4240   -2.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -1.9064   -4.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -0.9728   -4.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -0.5971   -3.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -1.0840   -2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -0.5448   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -1.2344   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.5928    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.7750    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    1.4340    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    0.9279    2.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156    1.9209    3.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362    3.0358    2.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    2.7259    1.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.4814   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.8463   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -1.5678   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.1517   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -0.4028   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902    3.5482    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    2.3234    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    2.8365    3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    1.8497    3.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -1.6967    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -3.1368   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -2.2340   -4.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -0.6082   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -2.2990   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -1.1543    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    4.0726    3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    2.5549    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    1.4142   -1.6758 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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 29  1  0
 29 30  2  0
  9  3  1  0
 19 14  1  0
 30 20  1  0
 28 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 21 42  1  0
 22 43  1  0
 27 44  1  0
 29 45  1  0
 30 46  1  0
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0      -8.002  14.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  14.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  14.940   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.001  14.170   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.001  12.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  11.860   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -6.668  12.630   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -5.335  10.320   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668   9.550   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.667  11.860   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0      -1.334  12.630   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      -0.564  11.296   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.104  13.964   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.000  13.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000  14.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  15.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  14.940   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.667  13.400   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334  12.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.580   5.565   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       2.104   4.100   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.088   5.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0260003
HETATM    1  C1  UNL     1      -3.799  -0.661  -1.277  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.652  -0.952  -0.529  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.286  -0.236   0.611  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.084   0.769   0.984  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.827   1.511   2.053  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.708   2.632   2.479  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.697   1.238   2.806  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.909   0.229   2.417  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.155  -0.548   1.320  1.00  0.00           C  
HETATM   10  N3  UNL     1      -0.275  -1.584   0.997  1.00  0.00           N  
HETATM   11  S1  UNL     1      -0.345  -2.666  -0.289  1.00  0.00           S  
HETATM   12  O2  UNL     1      -1.750  -3.340  -0.207  1.00  0.00           O  
HETATM   13  O3  UNL     1       0.576  -3.833  -0.053  1.00  0.00           O  
HETATM   14  C7  UNL     1      -0.264  -2.000  -1.874  1.00  0.00           C  
HETATM   15  C8  UNL     1      -1.177  -2.424  -2.867  1.00  0.00           C  
HETATM   16  C9  UNL     1      -1.080  -1.906  -4.134  1.00  0.00           C  
HETATM   17  C10 UNL     1      -0.101  -0.973  -4.460  1.00  0.00           C  
HETATM   18  N4  UNL     1       0.739  -0.597  -3.503  1.00  0.00           N  
HETATM   19  C11 UNL     1       0.688  -1.084  -2.214  1.00  0.00           C  
HETATM   20  C12 UNL     1       1.616  -0.545  -1.245  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.493  -1.234  -0.460  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.318  -0.593   0.471  1.00  0.00           C  
HETATM   23  C15 UNL     1       3.294   0.775   0.649  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.157   1.434   1.621  1.00  0.00           C  
HETATM   25  N5  UNL     1       5.064   0.928   2.467  1.00  0.00           N  
HETATM   26  N6  UNL     1       5.616   1.921   3.173  1.00  0.00           N  
HETATM   27  C17 UNL     1       5.036   3.036   2.750  1.00  0.00           C  
HETATM   28  O4  UNL     1       4.172   2.726   1.828  1.00  0.00           O  
HETATM   29  C18 UNL     1       2.412   1.481  -0.141  1.00  0.00           C  
HETATM   30  C19 UNL     1       1.601   0.846  -1.056  1.00  0.00           C  
HETATM   31  H1  UNL     1      -3.996  -1.568  -1.922  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.568   0.152  -1.995  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.679  -0.403  -0.656  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.490   3.548   1.880  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.754   2.323   2.271  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.535   2.836   3.566  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.492   1.850   3.680  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.556  -1.697   1.664  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.928  -3.137  -2.627  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.782  -2.234  -4.894  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.083  -0.608  -5.476  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.575  -2.299  -0.574  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.004  -1.154   1.084  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.197   4.073   3.066  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.397   2.555   0.002  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.907   1.414  -1.676  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   34   35   36
CONECT    7    8   37
CONECT    8    9    9
CONECT    9   10
CONECT   10   11   38
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   15   15   19
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   18   41
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   21   30
CONECT   21   22   42
CONECT   22   23   23   43
CONECT   23   24   29
CONECT   24   25   25   28
CONECT   25   26
CONECT   26   27   27
CONECT   27   28   44
CONECT   29   30   30   45
CONECT   30   46
END

HMDB0260003
     RDKit          3D
Zibotentan
 46 49  0  0  0  0  0  0  0  0999 V2000
   -3.7990   -0.6610   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -0.9521   -0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.2359    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    0.7685    0.9841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.5110    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    2.6318    2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    1.2376    2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    0.2290    2.4172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -0.5482    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.5842    0.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -2.6660   -0.2886 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7496   -3.3402   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -3.8328   -0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.9996   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -2.4240   -2.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -1.9064   -4.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -0.9728   -4.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -0.5971   -3.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -1.0840   -2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -0.5448   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -1.2344   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.5928    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.7750    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    1.4340    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    0.9279    2.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156    1.9209    3.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362    3.0358    2.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    2.7259    1.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.4814   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.8463   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -1.5678   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.1517   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -0.4028   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902    3.5482    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    2.3234    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    2.8365    3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    1.8497    3.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -1.6967    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -3.1368   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -2.2340   -4.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -0.6082   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -2.2990   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -1.1543    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    4.0726    3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    2.5549    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    1.4142   -1.6758 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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 29  1  0
 29 30  2  0
  9  3  1  0
 19 14  1  0
 30 20  1  0
 28 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 21 42  1  0
 22 43  1  0
 27 44  1  0
 29 45  1  0
 30 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ZD-4054ZIBOTENTAN	ChEMBL
ZD4054	ChEMBL
trans,trans-2(4-Methoxyphenyl)-4-(1-3-benzodiazol-5-yl)-1-(dibutylaminocarbonylmethyl)pyrrolidine-3-carboxylic acid	MeSH
N-(3-Methoxy-5-methyl-1,2-dihydropyrazin-2-ylidene)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyridine-3-sulphonamide	Generator

Chemical Formula

C₁₉H₁₆N₆O₄S

Average Molecular Weight

424.44

Monoisotopic Molecular Weight

424.095374193

IUPAC Name

N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyridine-3-sulfonamide

Traditional Name

zibotentan

CAS Registry Number

Not Available

SMILES

COC1=NC(C)=CN=C1NS(=O)(=O)C1=CC=CN=C1C1=CC=C(C=C1)C1=NN=CO1

InChI Identifier

InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)

InChI Key

FJHHZXWJVIEFGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

2-phenylpyridine
Pyridine-3-sulfonamide
Methoxypyrazine
Alkyl aryl ether
Pyrazine
Organosulfonic acid amide
Benzenoid
Imidolactam
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Azole
Oxadiazole
Heteroaromatic compound
1,3,4-oxadiazole
Ether
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organosulfur compound
Organic oxygen compound
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	2.33	ALOGPS
logP	1.01	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.46	ChemAxon
pKa (Strongest Basic)	0.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	132.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.89 m³·mol⁻¹	ChemAxon
Polarizability	42.05 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	199.504	32859911
AllCCS	[M+H-H2O]+	196.76	32859911
AllCCS	[M+Na]+	202.759	32859911
AllCCS	[M+NH4]+	202.034	32859911
AllCCS	[M-H]-	195.719	32859911
AllCCS	[M+Na-2H]-	195.769	32859911
AllCCS	[M+HCOO]-	195.976	32859911
DeepCCS	[M+H]+	189.648	30932474
DeepCCS	[M-H]-	187.252	30932474
DeepCCS	[M-2H]-	220.734	30932474
DeepCCS	[M+Na]+	195.897	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zibotentan	COC1=NC(C)=CN=C1NS(=O)(=O)C1=CC=CN=C1C1=CC=C(C=C1)C1=NN=CO1	5065.4	Standard polar	33892256
Zibotentan	COC1=NC(C)=CN=C1NS(=O)(=O)C1=CC=CN=C1C1=CC=C(C=C1)C1=NN=CO1	3768.0	Standard non polar	33892256
Zibotentan	COC1=NC(C)=CN=C1NS(=O)(=O)C1=CC=CN=C1C1=CC=C(C=C1)C1=NN=CO1	3741.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zibotentan,1TMS,isomer #1	COC1=NC(C)=CN=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=CN=C1C1=CC=C(C2=NN=CO2)C=C1	3652.5	Semi standard non polar	33892256
Zibotentan,1TMS,isomer #1	COC1=NC(C)=CN=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=CN=C1C1=CC=C(C2=NN=CO2)C=C1	3420.5	Standard non polar	33892256
Zibotentan,1TMS,isomer #1	COC1=NC(C)=CN=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=CN=C1C1=CC=C(C2=NN=CO2)C=C1	5708.8	Standard polar	33892256
Zibotentan,1TBDMS,isomer #1	COC1=NC(C)=CN=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CN=C1C1=CC=C(C2=NN=CO2)C=C1	3852.8	Semi standard non polar	33892256
Zibotentan,1TBDMS,isomer #1	COC1=NC(C)=CN=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CN=C1C1=CC=C(C2=NN=CO2)C=C1	3628.1	Standard non polar	33892256
Zibotentan,1TBDMS,isomer #1	COC1=NC(C)=CN=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CN=C1C1=CC=C(C2=NN=CO2)C=C1	5597.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zibotentan GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-4639300000-7e2e3f70744d01d05983	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zibotentan 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 - Zibotentan 10V, Positive-QTOF	splash10-004i-1003900000-e4608c74f29fd0d4ac0c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zibotentan 20V, Positive-QTOF	splash10-0032-0019200000-96532b362af7e475af94	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zibotentan 40V, Positive-QTOF	splash10-0udi-9012000000-4c825aa07442f4f67af0	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zibotentan 10V, Negative-QTOF	splash10-0006-9002200000-d8e810724386ca454264	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zibotentan 20V, Negative-QTOF	splash10-0abc-4049100000-58a5aa0904dab207c3ac	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zibotentan 40V, Negative-QTOF	splash10-000i-3169000000-87190dc3ba549bbf2861	2017-07-26	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

DB06629

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8085875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Zibotentan

METLIN ID

Not Available

PubChem Compound

Not Available

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 Zibotentan (HMDB0260003)

MOL for HMDB0260003 (Zibotentan)

3D MOL for HMDB0260003 (Zibotentan)

3D SDF for HMDB0260003 (Zibotentan)

3D-SDF for HMDB0260003 (Zibotentan)

PDB for HMDB0260003 (Zibotentan)

3D PDB for HMDB0260003 (Zibotentan)

SMILES for HMDB0260003 (Zibotentan)

INCHI for HMDB0260003 (Zibotentan)

Structure for HMDB0260003 (Zibotentan)

3D Structure for HMDB0260003 (Zibotentan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra